4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide

C27H33ClN2O3 — CID 4617611

IUPAC4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCCOC)Cc2cccn2Cc2ccccc2Cl)cc1
InChIInChI=1S/C27H33ClN2O3/c1-3-4-19-33-25-14-12-22(13-15-25)27(31)30(17-8-18-32-2)21-24-10-7-16-29(24)20-23-9-5-6-11-26(23)28/h5-7,9-16H,3-4,8,17-21H2,1-2H3
InChIKeyPKOCRBVLAPZDQV-UHFFFAOYSA-N
MW469.03 g/mol
LogP6.05
Rot. Bonds13

About 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide

4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 4617611) has the molecular formula C27H33ClN2O3 and a molecular weight of 469.03 g/mol. Its IUPAC name is 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
PubChem CID4617611
Molecular FormulaC27H33ClN2O3
Molecular Weight469.03 g/mol
Exact Mass468.22
IUPAC Name4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
SMILESCCCCOc1ccc(C(=O)N(CCCOC)Cc2cccn2Cc2ccccc2Cl)cc1
InChIInChI=1S/C27H33ClN2O3/c1-3-4-19-33-25-14-12-22(13-15-25)27(31)30(17-8-18-32-2)21-24-10-7-16-29(24)20-23-9-5-6-11-26(23)28/h5-7,9-16H,3-4,8,17-21H2,1-2H3
InChIKeyPKOCRBVLAPZDQV-UHFFFAOYSA-N
XLogP6.05
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.03
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 4679079
N-butyl-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3570217
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxy-N-(3-methoxypropyl)benzamide
CID 3275693
N-butyl-3,5-dichloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 42762963
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 3992048
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-4-fluoro-N-(3-methoxypropyl)benzamide
CID 4599345
2-chloro-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 4612906
4-fluoro-N-(3-methoxypropyl)-N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 5182735
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
CID 3990230
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)-4-methoxybenzamide
CID 5031255
4-butoxy-N-[2-[2-methoxyethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5184759
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-(2-methylpropyl)amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-methylbutanamide
CID 4023093

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide (CID 4617611) is 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide is CCCCOc1ccc(C(=O)N(CCCOC)Cc2cccn2Cc2ccccc2Cl)cc1.
What is the InChIKey of 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
The InChIKey is PKOCRBVLAPZDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3/c1-3-4-19-33-25-14-12-22(13-15-25)27(31)30(17-8-18-32-2)21-24-10-7-16-29(24)20-23-9-5-6-11-26(23)28/h5-7,9-16H,3-4,8,17-21H2,1-2H3.
What are the key properties of 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide?
4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 469.03 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 4617611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).