N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide

C29H30FN5O2 — CID 145278638

IUPACN-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3cccc(F)c3)nc3cc(CNCC(C)(C)C)ccc32)c1
InChIInChI=1S/C29H30FN5O2/c1-5-26(36)32-22-10-7-11-23(16-22)35-25-13-12-19(17-31-18-29(2,3)4)14-24(25)33-28(35)34-27(37)20-8-6-9-21(30)15-20/h5-16,31H,1,17-18H2,2-4H3,(H,32,36)(H,33,34,37)
InChIKeyZVPNKFKHFRGEEZ-UHFFFAOYSA-N
MW499.59 g/mol
LogP5.68
Rot. Bonds8

About N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide

N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide (PubChem CID 145278638) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide
PubChem CID145278638
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC NameN-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3cccc(F)c3)nc3cc(CNCC(C)(C)C)ccc32)c1
InChIInChI=1S/C29H30FN5O2/c1-5-26(36)32-22-10-7-11-23(16-22)35-25-13-12-19(17-31-18-29(2,3)4)14-24(25)33-28(35)34-27(37)20-8-6-9-21(30)15-20/h5-16,31H,1,17-18H2,2-4H3,(H,32,36)(H,33,34,37)
InChIKeyZVPNKFKHFRGEEZ-UHFFFAOYSA-N
XLogP5.68
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[5-methyl-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
CID 72699495
4-cyano-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]benzamide
CID 126738073
5-(difluoromethyl)-N-[5-[[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737610
N-[5-[(cyclohexylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-1,2-thiazole-5-carboxamide
CID 126737302
3-(fluoromethyl)-N-[1-(3-fluorophenyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]benzamide
CID 70947971
N-[1-[3-[[(E)-but-2-enoyl]amino]phenyl]-5-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 72699742
N-[1-(3-aminophenyl)-5-ethylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 118118132
5-(difluoromethyl)-N-[5-[methyl(methylsulfonyl)amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737334
N-[(1,2-dimethylbenzimidazol-5-yl)methyl]-3-fluorobenzamide
CID 110785961
N-[3-[5-(hydroxymethyl)benzimidazol-1-yl]phenyl]prop-2-enamide
CID 141389788
5-(difluoromethyl)-N-[5-[(2,2-dimethylpropylamino)methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 142287298
N-[5-[(2,2-dimethylpropylamino)methyl]-1-[4-[methyl(prop-2-enoyl)amino]cyclohexyl]benzimidazol-2-yl]-5-(1-fluoroethyl)thiophene-2-carboxamide
CID 145278639

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide (CID 145278638) is N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3cccc(F)c3)nc3cc(CNCC(C)(C)C)ccc32)c1.
What is the InChIKey of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide?
The InChIKey is ZVPNKFKHFRGEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c1-5-26(36)32-22-10-7-11-23(16-22)35-25-13-12-19(17-31-18-29(2,3)4)14-24(25)33-28(35)34-27(37)20-8-6-9-21(30)15-20/h5-16,31H,1,17-18H2,2-4H3,(H,32,36)(H,33,34,37).
What are the key properties of N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide?
N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide has a molecular weight of 499.59 g/mol, XLogP of 5.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,2-dimethylpropylamino)methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 145278638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).