(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide

C21H33N3O — CID 66565350

IUPAC(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C1CC1
InChIInChI=1S/C21H33N3O/c1-16(2)20(22)21(25)24(19-8-9-19)15-18-10-12-23(13-11-18)14-17-6-4-3-5-7-17/h3-7,16,18-20H,8-15,22H2,1-2H3/t20-/m0/s1
InChIKeyRUDMWZDUFOFUPG-FQEVSTJZSA-N
MW343.51 g/mol
LogP2.87
Rot. Bonds7

About (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide

(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide (PubChem CID 66565350) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide
PubChem CID66565350
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C1CC1
InChIInChI=1S/C21H33N3O/c1-16(2)20(22)21(25)24(19-8-9-19)15-18-10-12-23(13-11-18)14-17-6-4-3-5-7-17/h3-7,16,18-20H,8-15,22H2,1-2H3/t20-/m0/s1
InChIKeyRUDMWZDUFOFUPG-FQEVSTJZSA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide
CID 121226093
(2S)-2-amino-N-[(3R)-1-benzylpiperidin-3-yl]-N,3-dimethylbutanamide
CID 66563977
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878304
(2S)-2-amino-N-cyclopropyl-3-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
CID 66565973
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-N-methylacetamide
CID 70738202
1-(1-benzylpiperidin-4-yl)-3-methylbutan-2-amine
CID 83983169
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethylpropanamide
CID 77143822
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methyl-3-phenylpropanamide;dihydrochloride
CID 119878253
4-amino-N-(1-benzylpiperidin-4-yl)-N-methylpentanamide
CID 120565396
(2S)-2-amino-N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-N-cyclopropylpropanamide
CID 96553072
(2R)-N-[(1-benzylpiperidin-4-yl)methyl]-2-cyclohexyl-2-hydroxy-N-methylacetamide
CID 70783649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide (CID 66565350) is (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide is CC(C)[C@H](N)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C1CC1.
What is the InChIKey of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide?
The InChIKey is RUDMWZDUFOFUPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33N3O/c1-16(2)20(22)21(25)24(19-8-9-19)15-18-10-12-23(13-11-18)14-17-6-4-3-5-7-17/h3-7,16,18-20H,8-15,22H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide?
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide has a molecular weight of 343.51 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-N-cyclopropyl-3-methylbutanamide is sourced from PubChem (CID 66565350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).