N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C23H29ClN2O4 — CID 60612832

IUPACN-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCCCc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C23H29ClN2O4/c1-15(2)21(23(28)25-11-5-6-16-7-9-18(24)10-8-16)26-22(27)17-12-19(29-3)14-20(13-17)30-4/h7-10,12-15,21H,5-6,11H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyJUHKERCDXKSLGW-UHFFFAOYSA-N
MW432.95 g/mol
LogP3.86
Rot. Bonds10

About N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 60612832) has the molecular formula C23H29ClN2O4 and a molecular weight of 432.95 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID60612832
Molecular FormulaC23H29ClN2O4
Molecular Weight432.95 g/mol
Exact Mass432.18
IUPAC NameN-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(C(=O)NCCCc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C23H29ClN2O4/c1-15(2)21(23(28)25-11-5-6-16-7-9-18(24)10-8-16)26-22(27)17-12-19(29-3)14-20(13-17)30-4/h7-10,12-15,21H,5-6,11H2,1-4H3,(H,25,28)(H,26,27)
InChIKeyJUHKERCDXKSLGW-UHFFFAOYSA-N
XLogP3.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
4-chloro-N-[1-[2-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 74645871
N-[1-[3-[4-(dimethylamino)phenyl]propylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55619465
3,5-dimethoxy-N-[(2R)-1-[2-[(4-methoxyphenyl)methoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97256102
4-methoxy-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157879
N-[1-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 46469682
N-[1-[2-(4-chlorophenoxy)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 134014648
4-chloro-N-[(2R)-3-methyl-1-oxo-1-(3-propan-2-yloxypropylamino)butan-2-yl]benzamide
CID 2510831
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 71906134
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888
N-[(4-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 1335598

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 60612832) is N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(C(=O)NCCCc2ccc(Cl)cc2)C(C)C)c1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is JUHKERCDXKSLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4/c1-15(2)21(23(28)25-11-5-6-16-7-9-18(24)10-8-16)26-22(27)17-12-19(29-3)14-20(13-17)30-4/h7-10,12-15,21H,5-6,11H2,1-4H3,(H,25,28)(H,26,27).
What are the key properties of N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 432.95 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 60612832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).