4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

C22H28N4O3 — CID 71829739

IUPAC4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-17(21(27)24-19-9-6-10-20(15-19)29-2)23-22(28)26-13-11-25(12-14-26)16-18-7-4-3-5-8-18/h3-10,15,17H,11-14,16H2,1-2H3,(H,23,28)(H,24,27)/t17-/m0/s1
InChIKeyKELTUZLKSSDLKZ-KRWDZBQOSA-N
MW396.49 g/mol
LogP2.55
Rot. Bonds6

About 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide

4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (PubChem CID 71829739) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
PubChem CID71829739
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
SMILESCOc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O3/c1-17(21(27)24-19-9-6-10-20(15-19)29-2)23-22(28)26-13-11-25(12-14-26)16-18-7-4-3-5-8-18/h3-10,15,17H,11-14,16H2,1-2H3,(H,23,28)(H,24,27)/t17-/m0/s1
InChIKeyKELTUZLKSSDLKZ-KRWDZBQOSA-N
XLogP2.55
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-N-[(2S)-1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 71829832
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CID 97038502
N-[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl]-4-benzylpiperazine-1-carboxamide
CID 71829663
4-(4-fluorophenyl)-N-[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 95395014
4-benzyl-N-(3-butan-2-yloxyphenyl)piperazine-1-carboxamide
CID 60582953
4-[(4-benzylpiperazin-1-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 1362665
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
1-(4-benzylpiperazin-1-yl)-3-(3-methoxyanilino)propan-1-one
CID 109026905
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
4-[(2R)-2-hydroxypropyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 95145813
(2R)-2-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 95785630
4-[4-(1H-indol-3-yl)butanoyl]-N-[1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide
CID 73257844

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide (CID 71829739) is 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is COc1cccc(NC(=O)[C@H](C)NC(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
The InChIKey is KELTUZLKSSDLKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-17(21(27)24-19-9-6-10-20(15-19)29-2)23-22(28)26-13-11-25(12-14-26)16-18-7-4-3-5-8-18/h3-10,15,17H,11-14,16H2,1-2H3,(H,23,28)(H,24,27)/t17-/m0/s1.
What are the key properties of 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide?
4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide has a molecular weight of 396.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 71829739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).