N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide

C25H38N2O — CID 42762987

IUPACN-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
SMILESCCCCC(CC)C(=O)N(CCCC)Cc1cccn1Cc1cccc(C)c1
InChIInChI=1S/C25H38N2O/c1-5-8-14-23(7-3)25(28)27(16-9-6-2)20-24-15-11-17-26(24)19-22-13-10-12-21(4)18-22/h10-13,15,17-18,23H,5-9,14,16,19-20H2,1-4H3
InChIKeyZTPLOGUXEBCQAE-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.19
Rot. Bonds12

About N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide

N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide (PubChem CID 42762987) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide.

Molecular Properties

Compound NameN-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
PubChem CID42762987
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC NameN-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide
SMILESCCCCC(CC)C(=O)N(CCCC)Cc1cccn1Cc1cccc(C)c1
InChIInChI=1S/C25H38N2O/c1-5-8-14-23(7-3)25(28)27(16-9-6-2)20-24-15-11-17-26(24)19-22-13-10-12-21(4)18-22/h10-13,15,17-18,23H,5-9,14,16,19-20H2,1-4H3
InChIKeyZTPLOGUXEBCQAE-UHFFFAOYSA-N
XLogP6.19
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-ethyl-N-(3-methoxypropyl)hexanamide
CID 4042735
(2R)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 7330712
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
CID 4649920
2-[acetyl(butan-2-yl)amino]-N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 4040673
N-butan-2-yl-N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3,3-dimethylbutanamide
CID 3999443
N-butyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-2-(2-methylpropylamino)acetamide
CID 42768566
(2S)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-prop-2-enylhexanamide
CID 7356708
N-butyl-2-[(2-chloroacetyl)-propan-2-ylamino]-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]acetamide
CID 3944399
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-methyl-N-propan-2-ylbenzamide
CID 3610990
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 3684335
(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
CID 7260978

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
The IUPAC name of N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide (CID 42762987) is N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide.
What is the SMILES notation for N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
The canonical SMILES for N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide is CCCCC(CC)C(=O)N(CCCC)Cc1cccn1Cc1cccc(C)c1.
What is the InChIKey of N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
The InChIKey is ZTPLOGUXEBCQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O/c1-5-8-14-23(7-3)25(28)27(16-9-6-2)20-24-15-11-17-26(24)19-22-13-10-12-21(4)18-22/h10-13,15,17-18,23H,5-9,14,16,19-20H2,1-4H3.
What are the key properties of N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide?
N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide has a molecular weight of 382.59 g/mol, XLogP of 6.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethyl-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide is sourced from PubChem (CID 42762987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).