N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide

C31H39FN6O — CID 143645137

IUPACN-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide
SMILESCN(C)CCNCc1ccc(CNC(C)(C)CNC(=O)c2nc3ccccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C31H39FN6O/c1-31(2,35-20-24-15-13-23(14-16-24)19-33-17-18-37(3)4)22-34-30(39)29-36-27-11-7-8-12-28(27)38(29)21-25-9-5-6-10-26(25)32/h5-16,33,35H,17-22H2,1-4H3,(H,34,39)
InChIKeyDNQNWWAQTPNEJB-UHFFFAOYSA-N
MW530.69 g/mol
LogP4.17
Rot. Bonds13

About N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide

N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide (PubChem CID 143645137) has the molecular formula C31H39FN6O and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide
PubChem CID143645137
Molecular FormulaC31H39FN6O
Molecular Weight530.69 g/mol
Exact Mass530.32
IUPAC NameN-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide
SMILESCN(C)CCNCc1ccc(CNC(C)(C)CNC(=O)c2nc3ccccc3n2Cc2ccccc2F)cc1
InChIInChI=1S/C31H39FN6O/c1-31(2,35-20-24-15-13-23(14-16-24)19-33-17-18-37(3)4)22-34-30(39)29-36-27-11-7-8-12-28(27)38(29)21-25-9-5-6-10-26(25)32/h5-16,33,35H,17-22H2,1-4H3,(H,34,39)
InChIKeyDNQNWWAQTPNEJB-UHFFFAOYSA-N
XLogP4.17
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.69
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 17007755
(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 166606602
2-chloro-N-[2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976056
4-chloro-N-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 5061788
4-chloro-N-[2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 5066130
tert-butyl 4-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71647197
1-[(2-fluorophenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 38946290
1-[(2-fluorophenyl)methyl]benzimidazole-2-carbaldehyde
CID 53262927
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
N,N-diethyl-2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 43814509
N-[5-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
CID 16992537
N-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-methylbenzamide
CID 16967488

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide?
The IUPAC name of N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide (CID 143645137) is N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide?
The canonical SMILES for N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide is CN(C)CCNCc1ccc(CNC(C)(C)CNC(=O)c2nc3ccccc3n2Cc2ccccc2F)cc1.
What is the InChIKey of N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide?
The InChIKey is DNQNWWAQTPNEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN6O/c1-31(2,35-20-24-15-13-23(14-16-24)19-33-17-18-37(3)4)22-34-30(39)29-36-27-11-7-8-12-28(27)38(29)21-25-9-5-6-10-26(25)32/h5-16,33,35H,17-22H2,1-4H3,(H,34,39).
What are the key properties of N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide?
N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide has a molecular weight of 530.69 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylamino]-2-methylpropyl]-1-[(2-fluorophenyl)methyl]benzimidazole-2-carboxamide is sourced from PubChem (CID 143645137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).