4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

C29H35FN2O3S — CID 3649572

IUPAC4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCCOc1ccc(C(=O)N(CCC)CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)cc1
InChIInChI=1S/C29H35FN2O3S/c1-4-6-17-35-26-13-9-24(10-14-26)29(34)31(16-5-2)21-28(33)32(20-27-22(3)15-18-36-27)19-23-7-11-25(30)12-8-23/h7-15,18H,4-6,16-17,19-21H2,1-3H3
InChIKeyIXMAKSALYSFJNL-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.46
Rot. Bonds13

About 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide

4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (PubChem CID 3649572) has the molecular formula C29H35FN2O3S and a molecular weight of 510.68 g/mol. Its IUPAC name is 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
PubChem CID3649572
Molecular FormulaC29H35FN2O3S
Molecular Weight510.68 g/mol
Exact Mass510.24
IUPAC Name4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
SMILESCCCCOc1ccc(C(=O)N(CCC)CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)cc1
InChIInChI=1S/C29H35FN2O3S/c1-4-6-17-35-26-13-9-24(10-14-26)29(34)31(16-5-2)21-28(33)32(20-27-22(3)15-18-36-27)19-23-7-11-25(30)12-8-23/h7-15,18H,4-6,16-17,19-21H2,1-3H3
InChIKeyIXMAKSALYSFJNL-UHFFFAOYSA-N
XLogP6.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.46
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-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5077236
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(2-phenoxyacetyl)-propylamino]acetamide
CID 3284962
2-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 4098671
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3,5-dimethoxy-N-(3-methoxypropyl)benzamide
CID 4098607
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-hexyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 4670443
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-propylbenzamide
CID 4082889
2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644659
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-propylbenzamide
CID 4166505
2-[benzylcarbamoyl(propyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644457
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 3629924
N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)heptanamide
CID 24717931
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4599559

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The IUPAC name of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide (CID 3649572) is 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide.
What is the SMILES notation for 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The canonical SMILES for 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is CCCCOc1ccc(C(=O)N(CCC)CC(=O)N(Cc2ccc(F)cc2)Cc2sccc2C)cc1.
What is the InChIKey of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
The InChIKey is IXMAKSALYSFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3S/c1-4-6-17-35-26-13-9-24(10-14-26)29(34)31(16-5-2)21-28(33)32(20-27-22(3)15-18-36-27)19-23-7-11-25(30)12-8-23/h7-15,18H,4-6,16-17,19-21H2,1-3H3.
What are the key properties of 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide?
4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide has a molecular weight of 510.68 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-propylbenzamide is sourced from PubChem (CID 3649572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).