2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide

C32H32N8O2 — CID 10303120

IUPAC2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
SMILESCC(O)Cn1c(Cc2nc3ccc(N=C(N)N)cc3[nH]2)nc2ccc(C(=O)NCCc3cccc4ccccc34)cc21
InChIInChI=1S/C32H32N8O2/c1-19(41)18-40-28-15-22(31(42)35-14-13-21-7-4-6-20-5-2-3-8-24(20)21)9-11-26(28)39-30(40)17-29-37-25-12-10-23(36-32(33)34)16-27(25)38-29/h2-12,15-16,19,41H,13-14,17-18H2,1H3,(H,35,42)(H,37,38)(H4,33,34,36)
InChIKeyPPJANHRUYHLGPV-UHFFFAOYSA-N
MW560.66 g/mol
LogP3.91
Rot. Bonds9

About 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide

2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide (PubChem CID 10303120) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
PubChem CID10303120
Molecular FormulaC32H32N8O2
Molecular Weight560.66 g/mol
Exact Mass560.26
IUPAC Name2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
SMILESCC(O)Cn1c(Cc2nc3ccc(N=C(N)N)cc3[nH]2)nc2ccc(C(=O)NCCc3cccc4ccccc34)cc21
InChIInChI=1S/C32H32N8O2/c1-19(41)18-40-28-15-22(31(42)35-14-13-21-7-4-6-20-5-2-3-8-24(20)21)9-11-26(28)39-30(40)17-29-37-25-12-10-23(36-32(33)34)16-27(25)38-29/h2-12,15-16,19,41H,13-14,17-18H2,1H3,(H,35,42)(H,37,38)(H4,33,34,36)
InChIKeyPPJANHRUYHLGPV-UHFFFAOYSA-N
XLogP3.91
TPSA160.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
CID 10277990
2-[[6-(aminomethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]methyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
CID 10051346
2-[2-[[1-(3-phenylpropyl)benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]guanidine
CID 141002899
2-[1-[6-(2-aminoimidazol-1-yl)-1H-benzimidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
CID 18537931
2-[1-[5-[3-(diaminomethylideneamino)propyl]-1H-imidazol-2-yl]ethyl]-3-methyl-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide
CID 102008564
2-ethyl-N-[2-(2-fluorophenyl)ethyl]-3H-benzimidazole-5-carboxamide
CID 110765535
4-methoxy-N-[2-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976708
N-[2-[2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]benzimidazol-1-yl]ethyl]-4-(trifluoromethoxy)benzamide
CID 54542655
N-[3-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]propyl]benzamide
CID 16982222
4-methyl-N-[5-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991902
2-hydroxy-N-(2-naphthalen-1-ylethyl)propanamide
CID 115140997
N-(2-naphthalen-1-ylethyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 46461593

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide (CID 10303120) is 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide is CC(O)Cn1c(Cc2nc3ccc(N=C(N)N)cc3[nH]2)nc2ccc(C(=O)NCCc3cccc4ccccc34)cc21.
What is the InChIKey of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?
The InChIKey is PPJANHRUYHLGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-19(41)18-40-28-15-22(31(42)35-14-13-21-7-4-6-20-5-2-3-8-24(20)21)9-11-26(28)39-30(40)17-29-37-25-12-10-23(36-32(33)34)16-27(25)38-29/h2-12,15-16,19,41H,13-14,17-18H2,1H3,(H,35,42)(H,37,38)(H4,33,34,36).
What are the key properties of 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide?
2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 3.91, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(diaminomethylideneamino)-1H-benzimidazol-2-yl]methyl]-3-(2-hydroxypropyl)-N-(2-naphthalen-1-ylethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 10303120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).