N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride

C28H29ClN4O3 — CID 18378691

IUPACN-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride
SMILESCOc1cc(C(=O)N2CCCCc3ccccc32)ccc1C(=O)Nc1cccc2c1nc(C)n2C.Cl
InChIInChI=1S/C28H28N4O3.ClH/c1-18-29-26-22(11-8-13-24(26)31(18)2)30-27(33)21-15-14-20(17-25(21)35-3)28(34)32-16-7-6-10-19-9-4-5-12-23(19)32;/h4-5,8-9,11-15,17H,6-7,10,16H2,1-3H3,(H,30,33);1H
InChIKeyRYKMTGDRBHFJJG-UHFFFAOYSA-N
MW505.02 g/mol
LogP5.55
Rot. Bonds4

About N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride

N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride (PubChem CID 18378691) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride
PubChem CID18378691
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC NameN-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride
SMILESCOc1cc(C(=O)N2CCCCc3ccccc32)ccc1C(=O)Nc1cccc2c1nc(C)n2C.Cl
InChIInChI=1S/C28H28N4O3.ClH/c1-18-29-26-22(11-8-13-24(26)31(18)2)30-27(33)21-15-14-20(17-25(21)35-3)28(34)32-16-7-6-10-19-9-4-5-12-23(19)32;/h4-5,8-9,11-15,17H,6-7,10,16H2,1-3H3,(H,30,33);1H
InChIKeyRYKMTGDRBHFJJG-UHFFFAOYSA-N
XLogP5.55
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride?
The IUPAC name of N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride (CID 18378691) is N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride.
What is the SMILES notation for N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride?
The canonical SMILES for N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride is COc1cc(C(=O)N2CCCCc3ccccc32)ccc1C(=O)Nc1cccc2c1nc(C)n2C.Cl.
What is the InChIKey of N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride?
The InChIKey is RYKMTGDRBHFJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3.ClH/c1-18-29-26-22(11-8-13-24(26)31(18)2)30-27(33)21-15-14-20(17-25(21)35-3)28(34)32-16-7-6-10-19-9-4-5-12-23(19)32;/h4-5,8-9,11-15,17H,6-7,10,16H2,1-3H3,(H,30,33);1H.
What are the key properties of N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride?
N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride has a molecular weight of 505.02 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dimethylbenzimidazol-4-yl)-2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzamide;hydrochloride is sourced from PubChem (CID 18378691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).