4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide

C22H27ClN2O4 — CID 24539398

IUPAC4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27ClN2O4/c1-5-14(2)20(25-21(26)16-7-9-17(23)10-8-16)22(27)24-13-15-6-11-18(28-3)19(12-15)29-4/h6-12,14,20H,5,13H2,1-4H3,(H,24,27)(H,25,26)/t14-,20-/m0/s1
InChIKeyKNMQZCZBGVKIPU-XOBRGWDASA-N
MW418.92 g/mol
LogP3.82
Rot. Bonds9

About 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide

4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 24539398) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
PubChem CID24539398
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC Name4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H27ClN2O4/c1-5-14(2)20(25-21(26)16-7-9-17(23)10-8-16)22(27)24-13-15-6-11-18(28-3)19(12-15)29-4/h6-12,14,20H,5,13H2,1-4H3,(H,24,27)(H,25,26)/t14-,20-/m0/s1
InChIKeyKNMQZCZBGVKIPU-XOBRGWDASA-N
XLogP3.82
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
4-chloro-N-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4883303
2-[[2-[(4-chlorobenzoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 119171288
(2S)-2-(4-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]butanamide
CID 29419335
4-chloro-N-[1-[2-(3,4-dihydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 78796642
4-chloro-N-[1-[2-(ethylamino)ethylamino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 119504568
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
N-butan-2-yl-4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111200374
4-ethoxy-N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55632481
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 51143667
[4-[(3S)-3-[(4-chlorobenzoyl)amino]butyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 42554916
(2R,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 2363261

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide (CID 24539398) is 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide is CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCc1ccc(OC)c(OC)c1.
What is the InChIKey of 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
The InChIKey is KNMQZCZBGVKIPU-XOBRGWDASA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-5-14(2)20(25-21(26)16-7-9-17(23)10-8-16)22(27)24-13-15-6-11-18(28-3)19(12-15)29-4/h6-12,14,20H,5,13H2,1-4H3,(H,24,27)(H,25,26)/t14-,20-/m0/s1.
What are the key properties of 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide?
4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 418.92 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S,3S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 24539398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).