[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate

C30H41N3O4 — CID 18637059

IUPAC[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate
SMILESCCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)[C@@H](C)Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H41N3O4/c1-5-32(19-9-12-28(34)33-20-17-25(18-21-33)29(35)31(3)4)23(2)22-24-13-15-27(16-14-24)37-30(36)26-10-7-6-8-11-26/h6-8,10-11,13-16,23,25H,5,9,12,17-22H2,1-4H3/t23-/m0/s1
InChIKeyZSIKXTMKCPOQPI-QHCPKHFHSA-N
MW507.68 g/mol
LogP4.27
Rot. Bonds11

About [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate

[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate (PubChem CID 18637059) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate
PubChem CID18637059
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate
SMILESCCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)[C@@H](C)Cc1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H41N3O4/c1-5-32(19-9-12-28(34)33-20-17-25(18-21-33)29(35)31(3)4)23(2)22-24-13-15-27(16-14-24)37-30(36)26-10-7-6-8-11-26/h6-8,10-11,13-16,23,25H,5,9,12,17-22H2,1-4H3/t23-/m0/s1
InChIKeyZSIKXTMKCPOQPI-QHCPKHFHSA-N
XLogP4.27
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-one
CID 19872439
1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 19872415
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 19872420
1-[3-(4-ethylphenyl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 84514231
1-[3-(4-methoxyphenyl)propanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 110350832
N-benzyl-N-ethyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 113004404
1-[4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 19872438
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;4-[[1-(4-methoxyphenyl)propan-2-yl-propylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 69142040
4-[cyclopropyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-(4-hydroxypiperidin-1-yl)butan-1-one
CID 19872408
N-butyl-N-ethyl-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 55855912
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]-1-piperidin-1-ylbutane-1-thione
CID 19872421
1-(4-hydroxybutanoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 79200392

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate?
The IUPAC name of [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate (CID 18637059) is [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate.
What is the SMILES notation for [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate?
The canonical SMILES for [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate is CCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)[C@@H](C)Cc1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate?
The InChIKey is ZSIKXTMKCPOQPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-5-32(19-9-12-28(34)33-20-17-25(18-21-33)29(35)31(3)4)23(2)22-24-13-15-27(16-14-24)37-30(36)26-10-7-6-8-11-26/h6-8,10-11,13-16,23,25H,5,9,12,17-22H2,1-4H3/t23-/m0/s1.
What are the key properties of [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate?
[4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate has a molecular weight of 507.68 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[[4-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-oxobutyl]-ethylamino]propyl]phenyl] benzoate is sourced from PubChem (CID 18637059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).