(2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide

C29H40N4O2 — CID 30625205

IUPAC(2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)C1
InChIInChI=1S/C29H40N4O2/c1-22-18-23(2)20-33(19-22)27(34)21-31-14-16-32(17-15-31)24(3)29(35)30-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22-24,28H,14-21H2,1-3H3,(H,30,35)/t22-,23+,24-/m0/s1
InChIKeyGRKMTLGFCZIVHS-VXNXHJTFSA-N
MW476.67 g/mol
LogP3.40
Rot. Bonds7

About (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide

(2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 30625205) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID30625205
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H]1C[C@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)C1
InChIInChI=1S/C29H40N4O2/c1-22-18-23(2)20-33(19-22)27(34)21-31-14-16-32(17-15-31)24(3)29(35)30-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22-24,28H,14-21H2,1-3H3,(H,30,35)/t22-,23+,24-/m0/s1
InChIKeyGRKMTLGFCZIVHS-VXNXHJTFSA-N
XLogP3.40
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 30736001
(2R)-2-[4-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 98605932
3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(1-phenylethyl)propanamide
CID 24589341
(2S)-N-benzhydryl-2-(4-methylpiperazin-1-yl)propanamide
CID 1439178
(2S)-N-benzhydryl-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30955884
(2R)-N-benzhydryl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30628505
N-benzhydryl-2-(4-hydroxypiperidin-1-yl)propanamide
CID 51167538
N-(5-chloro-2-methylphenyl)-2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24507499
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30738137
2-[4-(acetamidomethyl)piperidin-1-yl]-N-benzhydrylpropanamide
CID 55841833
N-benzyl-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30636504
N-benzhydryl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543768

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide (CID 30625205) is (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide is C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN([C@@H](C)C(=O)NC(c3ccccc3)c3ccccc3)CC2)C1.
What is the InChIKey of (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is GRKMTLGFCZIVHS-VXNXHJTFSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-22-18-23(2)20-33(19-22)27(34)21-31-14-16-32(17-15-31)24(3)29(35)30-28(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22-24,28H,14-21H2,1-3H3,(H,30,35)/t22-,23+,24-/m0/s1.
What are the key properties of (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide?
(2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 476.67 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-2-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30625205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).