N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide

C44H37F3N8O4 — CID 172918490

IUPACN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
SMILESCc1nc2ccccc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12.O=C(CCn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H17F3N4O2.C22H20N4O2/c23-22(24,25)21-27-17-7-3-4-8-18(17)29(21)12-11-20(31)28-26-13-16-15-6-2-1-5-14(15)9-10-19(16)30;1-15-24-19-8-4-5-9-20(19)26(15)13-12-22(28)25-23-14-18-17-7-3-2-6-16(17)10-11-21(18)27/h1-10,13,30H,11-12H2,(H,28,31);2-11,14,27H,12-13H2,1H3,(H,25,28)/b26-13+;23-14+
InChIKeyBWZXMTQBEAWMAP-NRMJNSFWSA-N
MW798.83 g/mol
LogP8.20
Rot. Bonds10

About N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide (PubChem CID 172918490) has the molecular formula C44H37F3N8O4 and a molecular weight of 798.83 g/mol. Its IUPAC name is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
PubChem CID172918490
Molecular FormulaC44H37F3N8O4
Molecular Weight798.83 g/mol
Exact Mass798.29
IUPAC NameN-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
SMILESCc1nc2ccccc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12.O=C(CCn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C22H17F3N4O2.C22H20N4O2/c23-22(24,25)21-27-17-7-3-4-8-18(17)29(21)12-11-20(31)28-26-13-16-15-6-2-1-5-14(15)9-10-19(16)30;1-15-24-19-8-4-5-9-20(19)26(15)13-12-22(28)25-23-14-18-17-7-3-2-6-16(17)10-11-21(18)27/h1-10,13,30H,11-12H2,(H,28,31);2-11,14,27H,12-13H2,1H3,(H,25,28)/b26-13+;23-14+
InChIKeyBWZXMTQBEAWMAP-NRMJNSFWSA-N
XLogP8.20
TPSA159.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.83
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-((2-HO-1-Naphthyl)methylene)-2-(2-methyl-1H-benzimidazol-1-YL)acetohydrazide
CID 135679853
3-(2-methylbenzimidazol-1-yl)-N'-[(Z)-(2-oxonaphthalen-1-ylidene)methyl]propanehydrazide
CID 135641995
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 136232736
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-((2-hydroxynaphthalen-1-yl)methylene)propanehydrazide
CID 135717473
3-(5-chloro-2-methylbenzimidazol-1-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136219352
3-[2-(azidomethyl)benzimidazol-1-yl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136219353
N-[(E)-(2,6-dihydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide
CID 136239377
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-(2-methylbenzimidazol-1-yl)butanamide
CID 136239378
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylimidazo[4,5-c]pyridin-3-yl)propanamide
CID 136239379
3-[2-[(dimethylamino)methyl]benzimidazol-1-yl]-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136254449
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylimidazo[4,5-c]pyridin-1-yl)propanamide
CID 136260478
3-(5,6-dichloro-2-methylbenzimidazol-1-yl)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136260538

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide?
The IUPAC name of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide (CID 172918490) is N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide.
What is the SMILES notation for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide?
The canonical SMILES for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide is Cc1nc2ccccc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12.O=C(CCn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide?
The InChIKey is BWZXMTQBEAWMAP-NRMJNSFWSA-N. The full InChI is InChI=1S/C22H17F3N4O2.C22H20N4O2/c23-22(24,25)21-27-17-7-3-4-8-18(17)29(21)12-11-20(31)28-26-13-16-15-6-2-1-5-14(15)9-10-19(16)30;1-15-24-19-8-4-5-9-20(19)26(15)13-12-22(28)25-23-14-18-17-7-3-2-6-16(17)10-11-21(18)27/h1-10,13,30H,11-12H2,(H,28,31);2-11,14,27H,12-13H2,1H3,(H,25,28)/b26-13+;23-14+.
What are the key properties of N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide?
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide has a molecular weight of 798.83 g/mol, XLogP of 8.20, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide is sourced from PubChem (CID 172918490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).