4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide

C29H34N4O3 — CID 91420969

IUPAC4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc(C(C)C)cc2)c(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3C)cc2)c1
InChIInChI=1S/C29H34N4O3/c1-19(2)21-5-7-22(8-6-21)26-14-13-25(36-4)17-27(26)28(34)31-23-9-11-24(12-10-23)33-16-15-32(29(30)35)18-20(33)3/h5-14,17,19-20H,15-16,18H2,1-4H3,(H2,30,35)(H,31,34)
InChIKeyNIMRTMVULBAKKG-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.33
Rot. Bonds6

About 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide

4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide (PubChem CID 91420969) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide
PubChem CID91420969
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide
SMILESCOc1ccc(-c2ccc(C(C)C)cc2)c(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3C)cc2)c1
InChIInChI=1S/C29H34N4O3/c1-19(2)21-5-7-22(8-6-21)26-14-13-25(36-4)17-27(26)28(34)31-23-9-11-24(12-10-23)33-16-15-32(29(30)35)18-20(33)3/h5-14,17,19-20H,15-16,18H2,1-4H3,(H2,30,35)(H,31,34)
InChIKeyNIMRTMVULBAKKG-UHFFFAOYSA-N
XLogP5.33
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(4-methylphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 4993779
4-methoxy-2-(4-propan-2-ylphenyl)-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 10116194
N-(2,4-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 23987261
N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2957595
(3R)-N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2211440
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 3786041
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 3830556
N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 26018303
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2,5-dimethoxybenzoate
CID 7586714
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
2-fluoro-5-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 3585654

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide (CID 91420969) is 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide is COc1ccc(-c2ccc(C(C)C)cc2)c(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3C)cc2)c1.
What is the InChIKey of 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is NIMRTMVULBAKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-19(2)21-5-7-22(8-6-21)26-14-13-25(36-4)17-27(26)28(34)31-23-9-11-24(12-10-23)33-16-15-32(29(30)35)18-20(33)3/h5-14,17,19-20H,15-16,18H2,1-4H3,(H2,30,35)(H,31,34).
What are the key properties of 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide?
4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-methoxy-2-(4-propan-2-ylphenyl)benzoyl]amino]phenyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 91420969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).