N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide

C27H42N2O — CID 3914084

IUPACN-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide
SMILESCCCCCCCCC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)C(C)C
InChIInChI=1S/C27H42N2O/c1-6-7-8-9-10-11-17-27(30)29(24(5)22(2)3)21-26-16-13-18-28(26)20-25-15-12-14-23(4)19-25/h12-16,18-19,22,24H,6-11,17,20-21H2,1-5H3
InChIKeyGYAIIZGNSPSUDK-UHFFFAOYSA-N
MW410.65 g/mol
LogP6.97
Rot. Bonds13

About N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide

N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide (PubChem CID 3914084) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide
PubChem CID3914084
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC NameN-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide
SMILESCCCCCCCCC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)C(C)C
InChIInChI=1S/C27H42N2O/c1-6-7-8-9-10-11-17-27(30)29(24(5)22(2)3)21-26-16-13-18-28(26)20-25-15-12-14-23(4)19-25/h12-16,18-19,22,24H,6-11,17,20-21H2,1-5H3
InChIKeyGYAIIZGNSPSUDK-UHFFFAOYSA-N
XLogP6.97
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
4-ethyl-N-[(2S)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7301359
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanecarboxamide
CID 4221110
ethyl 2-[[(2R)-3-methylbutan-2-yl]-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]acetate
CID 7271549
N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-propan-2-ylpropanamide
CID 4567945
3-(2,6-dimethylphenyl)-1-[(2R)-3-methylbutan-2-yl]-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 7495106
3-(3-ethylphenyl)-1-(3-methylbutan-2-yl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 5237011
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]thiophene-2-carboxamide
CID 4204018
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]pentanamide
CID 42764473
2-methoxy-N-[(2R)-3-methylbutan-2-yl]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 7296733
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4040673

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide?
The IUPAC name of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide (CID 3914084) is N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide is CCCCCCCCC(=O)N(Cc1cccn1Cc1cccc(C)c1)C(C)C(C)C.
What is the InChIKey of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide?
The InChIKey is GYAIIZGNSPSUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-6-7-8-9-10-11-17-27(30)29(24(5)22(2)3)21-26-16-13-18-28(26)20-25-15-12-14-23(4)19-25/h12-16,18-19,22,24H,6-11,17,20-21H2,1-5H3.
What are the key properties of N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide?
N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide has a molecular weight of 410.65 g/mol, XLogP of 6.97, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]nonanamide is sourced from PubChem (CID 3914084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).