N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C22H28N2O3 — CID 2528636

IUPACN-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1cccc(CN(C)C(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-15(2)20(23-21(25)18-11-9-16(3)10-12-18)22(26)24(4)14-17-7-6-8-19(13-17)27-5/h6-13,15,20H,14H2,1-5H3,(H,23,25)/t20-/m0/s1
InChIKeyVBAMNJUZIQGIBP-FQEVSTJZSA-N
MW368.48 g/mol
LogP3.42
Rot. Bonds7

About N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 2528636) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID2528636
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC NameN-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCOc1cccc(CN(C)C(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)c1
InChIInChI=1S/C22H28N2O3/c1-15(2)20(23-21(25)18-11-9-16(3)10-12-18)22(26)24(4)14-17-7-6-8-19(13-17)27-5/h6-13,15,20H,14H2,1-5H3,(H,23,25)/t20-/m0/s1
InChIKeyVBAMNJUZIQGIBP-FQEVSTJZSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 2528636) is N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is COc1cccc(CN(C)C(=O)[C@@H](NC(=O)c2ccc(C)cc2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is VBAMNJUZIQGIBP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)20(23-21(25)18-11-9-16(3)10-12-18)22(26)24(4)14-17-7-6-8-19(13-17)27-5/h6-13,15,20H,14H2,1-5H3,(H,23,25)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 368.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2528636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).