4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride

C27H37Cl2N5O — CID 90045212

IUPAC4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride
SMILESCC(N(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1)C(C)(C)C.Cl
InChIInChI=1S/C27H36ClN5O.ClH/c1-18(27(2,3)4)32(5)16-19-8-13-24-23(15-19)30-26(33(24)17-22-7-6-14-29-22)31-25(34)20-9-11-21(28)12-10-20;/h8-13,15,18,22,29H,6-7,14,16-17H2,1-5H3,(H,30,31,34);1H
InChIKeySQIUWOICMOXYRC-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.98
Rot. Bonds7

About 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride

4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride (PubChem CID 90045212) has the molecular formula C27H37Cl2N5O and a molecular weight of 518.53 g/mol. Its IUPAC name is 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride
PubChem CID90045212
Molecular FormulaC27H37Cl2N5O
Molecular Weight518.53 g/mol
Exact Mass517.24
IUPAC Name4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride
SMILESCC(N(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1)C(C)(C)C.Cl
InChIInChI=1S/C27H36ClN5O.ClH/c1-18(27(2,3)4)32(5)16-19-8-13-24-23(15-19)30-26(33(24)17-22-7-6-14-29-22)31-25(34)20-9-11-21(28)12-10-20;/h8-13,15,18,22,29H,6-7,14,16-17H2,1-5H3,(H,30,31,34);1H
InChIKeySQIUWOICMOXYRC-UHFFFAOYSA-N
XLogP5.98
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride?
The IUPAC name of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride (CID 90045212) is 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride?
The canonical SMILES for 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride is CC(N(C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1)C(C)(C)C.Cl.
What is the InChIKey of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride?
The InChIKey is SQIUWOICMOXYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN5O.ClH/c1-18(27(2,3)4)32(5)16-19-8-13-24-23(15-19)30-26(33(24)17-22-7-6-14-29-22)31-25(34)20-9-11-21(28)12-10-20;/h8-13,15,18,22,29H,6-7,14,16-17H2,1-5H3,(H,30,31,34);1H.
What are the key properties of 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride?
4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride has a molecular weight of 518.53 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride is sourced from PubChem (CID 90045212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).