4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

C27H34N2O — CID 7301359

IUPAC4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCc1ccc(C(=O)N(Cc2cccn2Cc2cccc(C)c2)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C27H34N2O/c1-6-23-12-14-25(15-13-23)27(30)29(22(5)20(2)3)19-26-11-8-16-28(26)18-24-10-7-9-21(4)17-24/h7-17,20,22H,6,18-19H2,1-5H3/t22-/m0/s1
InChIKeyYRSCPXQDUMOZIG-QFIPXVFZSA-N
MW402.58 g/mol
LogP6.09
Rot. Bonds8

About 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide

4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (PubChem CID 7301359) has the molecular formula C27H34N2O and a molecular weight of 402.58 g/mol. Its IUPAC name is 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
PubChem CID7301359
Molecular FormulaC27H34N2O
Molecular Weight402.58 g/mol
Exact Mass402.27
IUPAC Name4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
SMILESCCc1ccc(C(=O)N(Cc2cccn2Cc2cccc(C)c2)[C@@H](C)C(C)C)cc1
InChIInChI=1S/C27H34N2O/c1-6-23-12-14-25(15-13-23)27(30)29(22(5)20(2)3)19-26-11-8-16-28(26)18-24-10-7-9-21(4)17-24/h7-17,20,22H,6,18-19H2,1-5H3/t22-/m0/s1
InChIKeyYRSCPXQDUMOZIG-QFIPXVFZSA-N
XLogP6.09
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-benzylpyrrol-2-yl)methyl]-4-ethyl-N-(3-methylbutan-2-yl)benzamide
CID 42763120
3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 5237011
2,2-dimethyl-N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 5015659
2,2-dichloro-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 98233144
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]thiophene-2-carboxamide
CID 4204018
4-tert-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-N-propan-2-ylbenzamide
CID 3453162
2-methoxy-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7296733
N-cyclohexyl-4-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4552886
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 4221110
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide
CID 3914084
N-[(1-benzylpyrrol-2-yl)methyl]-N-(3-methylbutan-2-yl)-4-phenylbenzamide
CID 42663176
3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 7495106

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The IUPAC name of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide (CID 7301359) is 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The canonical SMILES for 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is CCc1ccc(C(=O)N(Cc2cccn2Cc2cccc(C)c2)[C@@H](C)C(C)C)cc1.
What is the InChIKey of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
The InChIKey is YRSCPXQDUMOZIG-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N2O/c1-6-23-12-14-25(15-13-23)27(30)29(22(5)20(2)3)19-26-11-8-16-28(26)18-24-10-7-9-21(4)17-24/h7-17,20,22H,6,18-19H2,1-5H3/t22-/m0/s1.
What are the key properties of 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide?
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide has a molecular weight of 402.58 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide is sourced from PubChem (CID 7301359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).