(3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide

C26H34N4O2 — CID 95094105

IUPAC(3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)CC[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1
InChIInChI=1S/C26H34N4O2/c1-21-8-5-6-12-24(21)28-16-18-29(19-17-28)25(31)14-13-22-9-7-15-30(20-22)26(32)27-23-10-3-2-4-11-23/h2-6,8,10-12,22H,7,9,13-20H2,1H3,(H,27,32)/t22-/m0/s1
InChIKeyXMPCDHOZZMBSGN-QFIPXVFZSA-N
MW434.58 g/mol
LogP4.37
Rot. Bonds5

About (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide

(3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 95094105) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
PubChem CID95094105
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name(3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccccc1N1CCN(C(=O)CC[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1
InChIInChI=1S/C26H34N4O2/c1-21-8-5-6-12-24(21)28-16-18-29(19-17-28)25(31)14-13-22-9-7-15-30(20-22)26(32)27-23-10-3-2-4-11-23/h2-6,8,10-12,22H,7,9,13-20H2,1H3,(H,27,32)/t22-/m0/s1
InChIKeyXMPCDHOZZMBSGN-QFIPXVFZSA-N
XLogP4.37
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(4-methylphenyl)-3-(3-oxo-3-piperidin-1-ylpropyl)piperidine-1-carboxamide
CID 95056824
(3R)-N-(4-chlorophenyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)piperidine-1-carboxamide
CID 93072696
(3R)-N-(4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)piperidine-1-carboxamide
CID 95093847
(3R)-3-[3-(benzylamino)-3-oxopropyl]-N-phenylpiperidine-1-carboxamide
CID 95094068
(3R)-3-[3-(azepan-1-yl)-3-oxopropyl]-N-(4-chlorophenyl)piperidine-1-carboxamide
CID 95094157
4-(2-methylphenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)piperazine-1-carboxamide
CID 18129548
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
1-cyclopropyl-4-[4-(2-methylphenyl)piperazin-1-yl]butane-1,4-dione
CID 121449078
4-(2-methylphenyl)-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111071
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 8967746
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
N-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123492861

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide (CID 95094105) is (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide is Cc1ccccc1N1CCN(C(=O)CC[C@@H]2CCCN(C(=O)Nc3ccccc3)C2)CC1.
What is the InChIKey of (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is XMPCDHOZZMBSGN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-21-8-5-6-12-24(21)28-16-18-29(19-17-28)25(31)14-13-22-9-7-15-30(20-22)26(32)27-23-10-3-2-4-11-23/h2-6,8,10-12,22H,7,9,13-20H2,1H3,(H,27,32)/t22-/m0/s1.
What are the key properties of (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide?
(3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 95094105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).