(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide

C16H27N3O — CID 22690785

IUPAC(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
SMILESCCN(CC)c1ccc(NC(=O)[C@@H](N)C(C)C)c(C)c1
InChIInChI=1S/C16H27N3O/c1-6-19(7-2)13-8-9-14(12(5)10-13)18-16(20)15(17)11(3)4/h8-11,15H,6-7,17H2,1-5H3,(H,18,20)/t15-/m0/s1
InChIKeyLOEGRDNSDHXXRC-HNNXBMFYSA-N
MW277.41 g/mol
LogP2.76
Rot. Bonds6

About (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide

(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide (PubChem CID 22690785) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
PubChem CID22690785
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
SMILESCCN(CC)c1ccc(NC(=O)[C@@H](N)C(C)C)c(C)c1
InChIInChI=1S/C16H27N3O/c1-6-19(7-2)13-8-9-14(12(5)10-13)18-16(20)15(17)11(3)4/h8-11,15H,6-7,17H2,1-5H3,(H,18,20)/t15-/m0/s1
InChIKeyLOEGRDNSDHXXRC-HNNXBMFYSA-N
XLogP2.76
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 61156017
2-amino-N-[4-(dimethylamino)-2-methylphenyl]-3-methylbutanamide
CID 43700591
(2R)-N-[4-(diethylamino)-2-methylphenyl]-2-(4-methylphenoxy)propanamide
CID 837387
4-amino-N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 22692306
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]-3-methylbutanamide
CID 113001640
N-[4-(diethylamino)-2-methylphenyl]-4-propan-2-ylbenzamide
CID 959434
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
CID 79025228
N-[4-(diethylamino)-2-methylphenyl]-N',N'-diethylpropanediamide
CID 108951161
1-[4-(diethylamino)-2-methylphenyl]-3-(2-iodophenyl)urea
CID 108869059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide (CID 22690785) is (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide is CCN(CC)c1ccc(NC(=O)[C@@H](N)C(C)C)c(C)c1.
What is the InChIKey of (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide?
The InChIKey is LOEGRDNSDHXXRC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-6-19(7-2)13-8-9-14(12(5)10-13)18-16(20)15(17)11(3)4/h8-11,15H,6-7,17H2,1-5H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide?
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide has a molecular weight of 277.41 g/mol, XLogP of 2.76, 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-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide is sourced from PubChem (CID 22690785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).