4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide

C24H31ClN2O4 — CID 112772740

IUPAC4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C24H31ClN2O4/c1-7-15(2)22(26-23(28)17-8-10-19(25)11-9-17)24(29)27(4)14-18-13-21(31-6)20(30-5)12-16(18)3/h8-13,15,22H,7,14H2,1-6H3,(H,26,28)
InChIKeyCNFYFKVPSZWHLA-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.47
Rot. Bonds9

About 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 112772740) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID112772740
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C24H31ClN2O4/c1-7-15(2)22(26-23(28)17-8-10-19(25)11-9-17)24(29)27(4)14-18-13-21(31-6)20(30-5)12-16(18)3/h8-13,15,22H,7,14H2,1-6H3,(H,26,28)
InChIKeyCNFYFKVPSZWHLA-UHFFFAOYSA-N
XLogP4.47
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 55926512
4-chloro-N-[(2S)-3-methyl-1-[methyl-[(4-methyl-3-pyridinyl)methyl]amino]-1-oxobutan-2-yl]benzamide
CID 100631781
4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 24539398
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylacetamide
CID 8636912
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 2363260
N-[(2S,3S)-1-[(4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 31240518
3-(4-chlorophenoxy)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylpropanamide
CID 112826776
4-chloro-N-[1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55595814
4-(4-chlorophenyl)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-methylbutanamide
CID 87000731
N-[(2R,3R)-1-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 32959766
N-[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-2-methylbutanamide
CID 87039821

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 112772740) is 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide is CCC(C)C(NC(=O)c1ccc(Cl)cc1)C(=O)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is CNFYFKVPSZWHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O4/c1-7-15(2)22(26-23(28)17-8-10-19(25)11-9-17)24(29)27(4)14-18-13-21(31-6)20(30-5)12-16(18)3/h8-13,15,22H,7,14H2,1-6H3,(H,26,28).
What are the key properties of 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 446.98 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 112772740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).