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

C20H33N3O — CID 96553087

IUPAC(2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide
SMILESCCN(C[C@@H]1CCCCN1Cc1ccccc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C20H33N3O/c1-4-22(20(24)19(21)16(2)3)15-18-12-8-9-13-23(18)14-17-10-6-5-7-11-17/h5-7,10-11,16,18-19H,4,8-9,12-15,21H2,1-3H3/t18-,19-/m0/s1
InChIKeyQISDJJMZIQYXSQ-OALUTQOASA-N
MW331.50 g/mol
LogP2.87
Rot. Bonds7

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

(2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide (PubChem CID 96553087) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide
PubChem CID96553087
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name(2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide
SMILESCCN(C[C@@H]1CCCCN1Cc1ccccc1)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C20H33N3O/c1-4-22(20(24)19(21)16(2)3)15-18-12-8-9-13-23(18)14-17-10-6-5-7-11-17/h5-7,10-11,16,18-19H,4,8-9,12-15,21H2,1-3H3/t18-,19-/m0/s1
InChIKeyQISDJJMZIQYXSQ-OALUTQOASA-N
XLogP2.87
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[(1-benzylpiperidin-2-yl)methyl]-N-ethylpropanamide
CID 77143825
(2S)-2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-ethylpropanamide
CID 66565271
2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethylacetamide
CID 96553026
2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-propan-2-ylpropanamide
CID 121226081
2-amino-N-ethyl-3-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]butanamide
CID 121226139
2-amino-N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-methylpropanamide
CID 121226071
2-[[(2S)-1-benzylpyrrolidin-2-yl]methyl-ethylamino]acetic acid
CID 66564991
(2S)-2-amino-N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-N-cyclopropylpropanamide
CID 96553072
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-2-yl]methyl]-N-ethylcarbamate
CID 66566828
benzyl 3-[[(2-amino-3-methylbutanoyl)-ethylamino]methyl]pyrrolidine-1-carboxylate
CID 77143799
N'-[[(2R)-1-benzylpiperidin-2-yl]methyl]-N'-ethylethane-1,2-diamine
CID 96552846
benzyl N-ethyl-N-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]carbamate
CID 66566494

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide (CID 96553087) is (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide is CCN(C[C@@H]1CCCCN1Cc1ccccc1)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide?
The InChIKey is QISDJJMZIQYXSQ-OALUTQOASA-N. The full InChI is InChI=1S/C20H33N3O/c1-4-22(20(24)19(21)16(2)3)15-18-12-8-9-13-23(18)14-17-10-6-5-7-11-17/h5-7,10-11,16,18-19H,4,8-9,12-15,21H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide?
(2S)-2-amino-N-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide has a molecular weight of 331.50 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-[[(2S)-1-benzylpiperidin-2-yl]methyl]-N-ethyl-3-methylbutanamide is sourced from PubChem (CID 96553087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).