(2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide

C19H29NO4 — CID 71095009

IUPAC(2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide
SMILESCC[C@H](C)[C@H](C(C)=O)[C@@H](C)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H29NO4/c1-7-12(2)18(14(4)21)13(3)19(22)20-11-15-8-16(23-5)10-17(9-15)24-6/h8-10,12-13,18H,7,11H2,1-6H3,(H,20,22)/t12-,13+,18-/m0/s1
InChIKeyIHDXUSFWJLVRFH-JCGVRSQUSA-N
MW335.44 g/mol
LogP3.21
Rot. Bonds9

About (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide

(2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide (PubChem CID 71095009) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide.

Molecular Properties

Compound Name(2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide
PubChem CID71095009
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name(2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide
SMILESCC[C@H](C)[C@H](C(C)=O)[C@@H](C)C(=O)NCc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H29NO4/c1-7-12(2)18(14(4)21)13(3)19(22)20-11-15-8-16(23-5)10-17(9-15)24-6/h8-10,12-13,18H,7,11H2,1-6H3,(H,20,22)/t12-,13+,18-/m0/s1
InChIKeyIHDXUSFWJLVRFH-JCGVRSQUSA-N
XLogP3.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
2-(3-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 53284474
2-[(3,5-dimethoxyphenyl)methylamino]propanoic acid
CID 54959230
N-[(6-methoxynaphthalen-2-yl)methyl]-2-methylbutanamide
CID 24622689
(2S)-2-amino-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831725
2-[(3,5-dimethoxyphenyl)methylamino]propanamide
CID 43402365
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
2-amino-N-[(6-methoxynaphthalen-2-yl)methyl]-3-methylpentanamide;hydrochloride
CID 119699304
(2S)-2-amino-3-(3,5-dimethoxyphenyl)propanoic acid;hydrochloride
CID 71742199
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
CID 156831751

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide?
The IUPAC name of (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide (CID 71095009) is (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide.
What is the SMILES notation for (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide?
The canonical SMILES for (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide is CC[C@H](C)[C@H](C(C)=O)[C@@H](C)C(=O)NCc1cc(OC)cc(OC)c1.
What is the InChIKey of (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide?
The InChIKey is IHDXUSFWJLVRFH-JCGVRSQUSA-N. The full InChI is InChI=1S/C19H29NO4/c1-7-12(2)18(14(4)21)13(3)19(22)20-11-15-8-16(23-5)10-17(9-15)24-6/h8-10,12-13,18H,7,11H2,1-6H3,(H,20,22)/t12-,13+,18-/m0/s1.
What are the key properties of (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide?
(2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide has a molecular weight of 335.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-3-acetyl-N-[(3,5-dimethoxyphenyl)methyl]-2,4-dimethylhexanamide is sourced from PubChem (CID 71095009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).