N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide

C28H30ClN5O3 — CID 135869930

IUPACN-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide
SMILESCC(C)(C)c1ccccc1/N=C(\NC(=O)c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)n(CCCO)c2c1
InChIInChI=1S/C28H30ClN5O3/c1-28(2,3)21-10-4-5-11-22(21)31-26(33-25(36)18-8-6-9-19(29)16-18)30-20-12-13-23-24(17-20)34(14-7-15-35)27(37)32-23/h4-6,8-13,16-17,35H,7,14-15H2,1-3H3,(H,32,37)(H2,30,31,33,36)
InChIKeyDCDCTDNKOKPVTB-UHFFFAOYSA-N
MW520.03 g/mol
LogP5.19
Rot. Bonds6

About N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide

N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide (PubChem CID 135869930) has the molecular formula C28H30ClN5O3 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide
PubChem CID135869930
Molecular FormulaC28H30ClN5O3
Molecular Weight520.03 g/mol
Exact Mass519.20
IUPAC NameN-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide
SMILESCC(C)(C)c1ccccc1/N=C(\NC(=O)c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)n(CCCO)c2c1
InChIInChI=1S/C28H30ClN5O3/c1-28(2,3)21-10-4-5-11-22(21)31-26(33-25(36)18-8-6-9-19(29)16-18)30-20-12-13-23-24(17-20)34(14-7-15-35)27(37)32-23/h4-6,8-13,16-17,35H,7,14-15H2,1-3H3,(H,32,37)(H2,30,31,33,36)
InChIKeyDCDCTDNKOKPVTB-UHFFFAOYSA-N
XLogP5.19
TPSA111.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.03
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-chloro-N-[N-(2-oxo-3,4-dihydro-1H-quinoxalin-6-yl)-N'-[2-(trifluoromethyl)phenyl]carbamimidoyl]benzamide
CID 135869989
3-chloro-N-[2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)ethyl]benzamide
CID 113092241
3-chloro-N-[N-(3-chlorophenyl)-N'-[4-methyl-3-(trifluoromethyl)-2,3-dihydro-1H-pyrazol-5-yl]carbamimidoyl]benzamide
CID 163508759
N-[5-(3-chlorophenyl)-1H-pyrazol-3-yl]-1-ethyl-2-oxo-3H-benzimidazole-5-carboxamide
CID 167943659
5-acetyl-3-hexyl-1H-benzimidazol-2-one
CID 101435534
4-chloro-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419732
4-(3-chlorophenyl)-N-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]butanamide
CID 110420297
3-methoxy-N-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]benzamide
CID 110419698
3-chloro-N-[N-(4-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50771274
3-chloro-N-[3-(2,2-dimethylpropanoylamino)phenyl]benzamide
CID 17102477
3-chloro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87471438
3-chloro-N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17204735

Frequently Asked Questions

What is the IUPAC name of N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide?
The IUPAC name of N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide (CID 135869930) is N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide.
What is the SMILES notation for N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide?
The canonical SMILES for N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide is CC(C)(C)c1ccccc1/N=C(\NC(=O)c1cccc(Cl)c1)Nc1ccc2[nH]c(=O)n(CCCO)c2c1.
What is the InChIKey of N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide?
The InChIKey is DCDCTDNKOKPVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O3/c1-28(2,3)21-10-4-5-11-22(21)31-26(33-25(36)18-8-6-9-19(29)16-18)30-20-12-13-23-24(17-20)34(14-7-15-35)27(37)32-23/h4-6,8-13,16-17,35H,7,14-15H2,1-3H3,(H,32,37)(H2,30,31,33,36).
What are the key properties of N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide?
N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide has a molecular weight of 520.03 g/mol, XLogP of 5.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(2-tert-butylphenyl)-N-[3-(3-hydroxypropyl)-2-oxo-1H-benzimidazol-5-yl]carbamimidoyl]-3-chlorobenzamide is sourced from PubChem (CID 135869930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).