(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide

C21H36N2O3 — CID 169240661

IUPAC(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCCOC(CN(CCC(C)C)C(=O)[C@@H](CN)Cc1ccccc1)OCC
InChIInChI=1S/C21H36N2O3/c1-5-25-20(26-6-2)16-23(13-12-17(3)4)21(24)19(15-22)14-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16,22H2,1-4H3/t19-/m1/s1
InChIKeyIKFLEMXUKNHBPF-LJQANCHMSA-N
MW364.53 g/mol
LogP3.08
Rot. Bonds13

About (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide

(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide (PubChem CID 169240661) has the molecular formula C21H36N2O3 and a molecular weight of 364.53 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide
PubChem CID169240661
Molecular FormulaC21H36N2O3
Molecular Weight364.53 g/mol
Exact Mass364.27
IUPAC Name(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide
SMILESCCOC(CN(CCC(C)C)C(=O)[C@@H](CN)Cc1ccccc1)OCC
InChIInChI=1S/C21H36N2O3/c1-5-25-20(26-6-2)16-23(13-12-17(3)4)21(24)19(15-22)14-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16,22H2,1-4H3/t19-/m1/s1
InChIKeyIKFLEMXUKNHBPF-LJQANCHMSA-N
XLogP3.08
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(aminomethyl)-N-butyl-N-(2,2-diethoxyethyl)-3-phenylpropanamide
CID 169240585
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-phenylbutanamide
CID 118589325
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3,3-diphenylpropyl)-3-phenylpropanamide
CID 138469613
(2S)-2-amino-N-(2,2-diethoxyethyl)-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 163240345
9H-fluoren-9-ylmethyl N-[2-[2,2-diethoxyethyl(3-methylbutyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 138469585
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 142536844
4-[benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
2-(aminomethyl)-N-(4-methylpentyl)-3-phenylpropanamide
CID 63002980
2-methylpropyl 2-benzylbutanoate
CID 163514703
1-(2,2-diethoxyethyl)-3-[2,6-di(propan-2-yl)phenyl]-1-(2-phenylethyl)urea
CID 4687222
(2S)-2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 55150348
2-amino-N-ethyl-N-(2-methylpropyl)-3-phenylpropanamide
CID 43273815

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide?
The IUPAC name of (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide (CID 169240661) is (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide?
The canonical SMILES for (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide is CCOC(CN(CCC(C)C)C(=O)[C@@H](CN)Cc1ccccc1)OCC.
What is the InChIKey of (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide?
The InChIKey is IKFLEMXUKNHBPF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H36N2O3/c1-5-25-20(26-6-2)16-23(13-12-17(3)4)21(24)19(15-22)14-18-10-8-7-9-11-18/h7-11,17,19-20H,5-6,12-16,22H2,1-4H3/t19-/m1/s1.
What are the key properties of (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide?
(2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide has a molecular weight of 364.53 g/mol, XLogP of 3.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(aminomethyl)-N-(2,2-diethoxyethyl)-N-(3-methylbutyl)-3-phenylpropanamide is sourced from PubChem (CID 169240661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).