(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide

C19H31N3O — CID 96554298

IUPAC(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(C)Cc1ccccc1
InChIInChI=1S/C19H31N3O/c1-14(2)18(20)19(23)21-16-11-7-8-12-17(16)22(3)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,7-8,11-13,20H2,1-3H3,(H,21,23)/t16-,17+,18+/m1/s1
InChIKeyMAXBEYWPSYQWFY-SQNIBIBYSA-N
MW317.48 g/mol
LogP2.53
Rot. Bonds6

About (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide

(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide (PubChem CID 96554298) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide
PubChem CID96554298
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(C)Cc1ccccc1
InChIInChI=1S/C19H31N3O/c1-14(2)18(20)19(23)21-16-11-7-8-12-17(16)22(3)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,7-8,11-13,20H2,1-3H3,(H,21,23)/t16-,17+,18+/m1/s1
InChIKeyMAXBEYWPSYQWFY-SQNIBIBYSA-N
XLogP2.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide (CID 96554298) is (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H]1CCCC[C@@H]1N(C)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide?
The InChIKey is MAXBEYWPSYQWFY-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14(2)18(20)19(23)21-16-11-7-8-12-17(16)22(3)13-15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,7-8,11-13,20H2,1-3H3,(H,21,23)/t16-,17+,18+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide?
(2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide has a molecular weight of 317.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1R,2S)-2-[benzyl(methyl)amino]cyclohexyl]-3-methylbutanamide is sourced from PubChem (CID 96554298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).