N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide

C29H46N2O2 — CID 4221112

IUPACN-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCC)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C29H46N2O2/c1-4-6-8-9-10-11-12-13-14-20-29(32)31(21-7-5-2)25-27-18-16-22-30(27)24-26-17-15-19-28(23-26)33-3/h15-19,22-23H,4-14,20-21,24-25H2,1-3H3
InChIKeyXSBNNKZIZMHXAS-UHFFFAOYSA-N
MW454.70 g/mol
LogP7.59
Rot. Bonds18

About N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide

N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide (PubChem CID 4221112) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide.

Molecular Properties

Compound NameN-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
PubChem CID4221112
Molecular FormulaC29H46N2O2
Molecular Weight454.70 g/mol
Exact Mass454.36
IUPAC NameN-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N(CCCC)Cc1cccn1Cc1cccc(OC)c1
InChIInChI=1S/C29H46N2O2/c1-4-6-8-9-10-11-12-13-14-20-29(32)31(21-7-5-2)25-27-18-16-22-30(27)24-26-17-15-19-28(23-26)33-3/h15-19,22-23H,4-14,20-21,24-25H2,1-3H3
InChIKeyXSBNNKZIZMHXAS-UHFFFAOYSA-N
XLogP7.59
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butyldodecanamide
CID 42771285
N-[2-[benzyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-butylhexanamide
CID 3688758
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-phenylacetamide
CID 5219910
3-cyclopentyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-N-pentylpropanamide
CID 3270259
N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]decanamide
CID 42763478
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)pentanamide
CID 3560404
N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-pentylbenzamide
CID 5030621
N-butyl-3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42763013
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
CID 4243560
N-butyl-3,4-dichloro-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3968837
N-pentyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]hexanamide
CID 4568943
N-[(1-benzylpyrrol-2-yl)methyl]-N-propylhexanamide
CID 4542851

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide?
The IUPAC name of N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide (CID 4221112) is N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide.
What is the SMILES notation for N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide?
The canonical SMILES for N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide is CCCCCCCCCCCC(=O)N(CCCC)Cc1cccn1Cc1cccc(OC)c1.
What is the InChIKey of N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide?
The InChIKey is XSBNNKZIZMHXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-4-6-8-9-10-11-12-13-14-20-29(32)31(21-7-5-2)25-27-18-16-22-30(27)24-26-17-15-19-28(23-26)33-3/h15-19,22-23H,4-14,20-21,24-25H2,1-3H3.
What are the key properties of N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide?
N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide has a molecular weight of 454.70 g/mol, XLogP of 7.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]dodecanamide is sourced from PubChem (CID 4221112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).