(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide

C30H41N3O5 — CID 68682739

IUPAC(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N(CCCN2CCC[C@H]2C(=O)N(C)C)CC(C)=Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H41N3O5/c1-22(18-23-12-8-7-9-13-23)21-33(17-11-16-32-15-10-14-25(32)30(35)31(2)3)29(34)24-19-26(36-4)28(38-6)27(20-24)37-5/h7-9,12-13,18-20,25H,10-11,14-17,21H2,1-6H3/t25-/m0/s1
InChIKeyLCTXGAHYFMHBCM-VWLOTQADSA-N
MW523.67 g/mol
LogP4.20
Rot. Bonds12

About (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide

(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 68682739) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide
PubChem CID68682739
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Name(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(C(=O)N(CCCN2CCC[C@H]2C(=O)N(C)C)CC(C)=Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C30H41N3O5/c1-22(18-23-12-8-7-9-13-23)21-33(17-11-16-32-15-10-14-25(32)30(35)31(2)3)29(34)24-19-26(36-4)28(38-6)27(20-24)37-5/h7-9,12-13,18-20,25H,10-11,14-17,21H2,1-6H3/t25-/m0/s1
InChIKeyLCTXGAHYFMHBCM-VWLOTQADSA-N
XLogP4.20
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trimethoxy-N-[3-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propyl]-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 91252358
3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42700768
3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 68703499
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-(2-methyl-3-phenylprop-2-enyl)benzamide
CID 68682538
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide;N-(3-hydroxypropyl)-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 160848606
N-[3-[4-(cyclohexa-2,4-dien-1-ylmethyl)piperidin-1-yl]propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 143088027
N-[3-(3-benzylpiperazin-1-yl)propyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 87539342
N-[[(2S)-1-(cyclohex-3-en-1-ylmethyl)pyrrolidin-2-yl]methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 10006833
N-[(1-heptanoylpiperidin-4-yl)methyl]-3,4,5-trimethoxy-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42705612
N-[(E)-3-(3-fluorophenyl)-2-methylprop-2-enyl]-3,4-dimethoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 59052282
N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111377086
N-[(4-chlorophenyl)methyl]-3,4,5-trimethoxy-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 42708491

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide (CID 68682739) is (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide is COc1cc(C(=O)N(CCCN2CCC[C@H]2C(=O)N(C)C)CC(C)=Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is LCTXGAHYFMHBCM-VWLOTQADSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-22(18-23-12-8-7-9-13-23)21-33(17-11-16-32-15-10-14-25(32)30(35)31(2)3)29(34)24-19-26(36-4)28(38-6)27(20-24)37-5/h7-9,12-13,18-20,25H,10-11,14-17,21H2,1-6H3/t25-/m0/s1.
What are the key properties of (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide?
(2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 523.67 g/mol, XLogP of 4.20, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-dimethyl-1-[3-[(2-methyl-3-phenylprop-2-enyl)-(3,4,5-trimethoxybenzoyl)amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 68682739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).