(4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium

C30H30ClN4O2+ — CID 20740075

IUPAC(4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc([N+](=O)c5ccc(Cl)cc5)cc4)[nH]c3c1)C2
InChIInChI=1S/C30H29ClN4O2/c1-29(2)20-14-15-30(29,3)26(17-20)34-28(36)19-6-13-24-25(16-19)33-27(32-24)18-4-9-22(10-5-18)35(37)23-11-7-21(31)8-12-23/h4-13,16,20,26H,14-15,17H2,1-3H3,(H-,32,33,34,36,37)/p+1
InChIKeyXIKNNFPOONXWDU-UHFFFAOYSA-O
MW514.05 g/mol
LogP7.43
Rot. Bonds5

About (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium

(4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium (PubChem CID 20740075) has the molecular formula C30H30ClN4O2+ and a molecular weight of 514.05 g/mol. Its IUPAC name is (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium
PubChem CID20740075
Molecular FormulaC30H30ClN4O2+
Molecular Weight514.05 g/mol
Exact Mass513.21
IUPAC Name(4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium
SMILESCC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc([N+](=O)c5ccc(Cl)cc5)cc4)[nH]c3c1)C2
InChIInChI=1S/C30H29ClN4O2/c1-29(2)20-14-15-30(29,3)26(17-20)34-28(36)19-6-13-24-25(16-19)33-27(32-24)18-4-9-22(10-5-18)35(37)23-11-7-21(31)8-12-23/h4-13,16,20,26H,14-15,17H2,1-3H3,(H-,32,33,34,36,37)/p+1
InChIKeyXIKNNFPOONXWDU-UHFFFAOYSA-O
XLogP7.43
TPSA77.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.05
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 11431940
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N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-chloro-5-nitrobenzamide
CID 2453446
N-[(4-tert-butylphenyl)methyl]-4-(6-chloro-1H-benzimidazol-2-yl)benzamide
CID 44534674
2-[4-[(4-chlorophenyl)-[methyl-[2-(methylamino)ethyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 11328339
2-{4-[(4-Chloro-phenyl)-piperazin-1-yl-methyl]-phenyl}-1H-benzoimidazole-5-carboxylic acid amide
CID 11983447
2-[4-[(4-chlorophenyl)-methylcarbamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 58961522
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-4-chloro-3-nitrobenzamide
CID 3320062
N-[(3-carbamoylphenyl)methyl]-2-(3-chlorophenyl)-3-[(1R,3R)-3-(methylcarbamoyl)cyclopentyl]benzimidazole-5-carboxamide
CID 171849370
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 171354766
1-(4-chlorophenyl)-5-methyl-4-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-2-piperazinone
CID 70735868
4-amino-N-[(Z)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(3-nitrophenyl)ethenyl]benzamide
CID 5387475

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
The IUPAC name of (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium (CID 20740075) is (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium.
What is the SMILES notation for (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
The canonical SMILES for (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium is CC1(C)C2CCC1(C)C(NC(=O)c1ccc3nc(-c4ccc([N+](=O)c5ccc(Cl)cc5)cc4)[nH]c3c1)C2.
What is the InChIKey of (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
The InChIKey is XIKNNFPOONXWDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H29ClN4O2/c1-29(2)20-14-15-30(29,3)26(17-20)34-28(36)19-6-13-24-25(16-19)33-27(32-24)18-4-9-22(10-5-18)35(37)23-11-7-21(31)8-12-23/h4-13,16,20,26H,14-15,17H2,1-3H3,(H-,32,33,34,36,37)/p+1.
What are the key properties of (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium?
(4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium has a molecular weight of 514.05 g/mol, XLogP of 7.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-oxo-[4-[6-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]azanium is sourced from PubChem (CID 20740075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).