(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

C22H26N4O — CID 66791506

IUPAC(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@@H](N)CC(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C22H26N4O/c1-15-8-10-16(11-9-15)18(23)13-21(27)26-12-4-5-17(14-26)22-24-19-6-2-3-7-20(19)25-22/h2-3,6-11,17-18H,4-5,12-14,23H2,1H3,(H,24,25)/t17?,18-/m0/s1
InChIKeyJDKACBZYQHUYRZ-ZVAWYAOSSA-N
MW362.48 g/mol
LogP3.67
Rot. Bonds4

About (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 66791506) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID66791506
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc([C@@H](N)CC(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C22H26N4O/c1-15-8-10-16(11-9-15)18(23)13-21(27)26-12-4-5-17(14-26)22-24-19-6-2-3-7-20(19)25-22/h2-3,6-11,17-18H,4-5,12-14,23H2,1H3,(H,24,25)/t17?,18-/m0/s1
InChIKeyJDKACBZYQHUYRZ-ZVAWYAOSSA-N
XLogP3.67
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 56933092
(2S)-2-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 66785121
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 47140725
(3R)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-nitrononan-1-one
CID 66786411
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 118770411
methyl N-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 94179831
2-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 43981456
1-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95860793
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(3,5-dimethyl-1H-indol-2-yl)methanone
CID 70769742
methyl 3-(1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 110404102
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-4-(2-methoxy-5-methylphenyl)butane-1,4-dione
CID 51929563

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 66791506) is (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc([C@@H](N)CC(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is JDKACBZYQHUYRZ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15-8-10-16(11-9-15)18(23)13-21(27)26-12-4-5-17(14-26)22-24-19-6-2-3-7-20(19)25-22/h2-3,6-11,17-18H,4-5,12-14,23H2,1H3,(H,24,25)/t17?,18-/m0/s1.
What are the key properties of (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
(3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 362.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 66791506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).