N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide

C31H37N7O2 — CID 66784982

IUPACN-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(N)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C31H37N7O2/c1-21(39)34-14-16-38-28-7-3-2-6-27(28)36-31(38)25-5-4-15-37(20-25)30(40)18-26(32)17-22-8-10-23(11-9-22)24-12-13-29(33)35-19-24/h2-3,6-13,19,25-26H,4-5,14-18,20,32H2,1H3,(H2,33,35)(H,34,39)
InChIKeyDJBXEXZBXFGIAW-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.48
Rot. Bonds9

About N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide

N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide (PubChem CID 66784982) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
PubChem CID66784982
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC NameN-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(N)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C31H37N7O2/c1-21(39)34-14-16-38-28-7-3-2-6-27(28)36-31(38)25-5-4-15-37(20-25)30(40)18-26(32)17-22-8-10-23(11-9-22)24-12-13-29(33)35-19-24/h2-3,6-13,19,25-26H,4-5,14-18,20,32H2,1H3,(H2,33,35)(H,34,39)
InChIKeyDJBXEXZBXFGIAW-UHFFFAOYSA-N
XLogP3.48
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[2-[(3R)-1-[(3R)-3-amino-4-naphthalen-2-ylbutanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
CID 66785919
N-[2-[2-[(3R)-1-[(3R)-3-amino-4-[4-(2-oxo-1,3-dihydroindol-5-yl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide
CID 66786086
N-[2-[2-[1-[3-amino-4-[4-(2-aminopyrimidin-5-yl)phenyl]butanoyl]piperidin-3-yl]-4-chlorobenzimidazol-1-yl]ethyl]acetamide
CID 66785873
(3R)-3-amino-4-[4-(4-aminophenyl)phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]butan-1-one
CID 66784798
3-amino-1-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-(4-phenylphenyl)butan-1-one
CID 66784449
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide
CID 66785546
(3R)-3-amino-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-[4-(4-methylphenyl)phenyl]butan-1-one
CID 66791573
3-[2-[1-[3-amino-4-(4-pyridin-4-ylphenyl)butanoyl]piperidin-3-yl]benzimidazol-1-yl]propanamide
CID 66786669
N-[2-[2-[1-[3-amino-4-[4-(6-oxo-1H-pyridin-3-yl)phenyl]butanoyl]piperidin-3-yl]-4-methylbenzimidazol-1-yl]ethyl]acetamide
CID 66785187
methyl N-[4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]phenyl]carbamate
CID 66785969
4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]benzonitrile
CID 66786711
(3R)-3-amino-1-[(3R)-3-(1-butylbenzimidazol-2-yl)piperidin-1-yl]-4-[4-(4-phenylpiperazin-1-yl)phenyl]butan-1-one
CID 66791557

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide (CID 66784982) is N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide is CC(=O)NCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(N)nc4)cc3)C2)nc2ccccc21.
What is the InChIKey of N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide?
The InChIKey is DJBXEXZBXFGIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-21(39)34-14-16-38-28-7-3-2-6-27(28)36-31(38)25-5-4-15-37(20-25)30(40)18-26(32)17-22-8-10-23(11-9-22)24-12-13-29(33)35-19-24/h2-3,6-13,19,25-26H,4-5,14-18,20,32H2,1H3,(H2,33,35)(H,34,39).
What are the key properties of N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide?
N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide has a molecular weight of 539.68 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-[3-amino-4-[4-(6-amino-3-pyridinyl)phenyl]butanoyl]piperidin-3-yl]benzimidazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 66784982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).