(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide

C17H29N3O3 — CID 119858639

IUPAC(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide
SMILESCOc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1OCCN(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)16(18)17(21)19-11-13-6-7-14(15(10-13)22-5)23-9-8-20(3)4/h6-7,10,12,16H,8-9,11,18H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyUFJWBQLMGJQEJN-INIZCTEOSA-N
MW323.44 g/mol
LogP1.24
Rot. Bonds9

About (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide

(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide (PubChem CID 119858639) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide
PubChem CID119858639
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide
SMILESCOc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1OCCN(C)C
InChIInChI=1S/C17H29N3O3/c1-12(2)16(18)17(21)19-11-13-6-7-14(15(10-13)22-5)23-9-8-20(3)4/h6-7,10,12,16H,8-9,11,18H2,1-5H3,(H,19,21)/t16-/m0/s1
InChIKeyUFJWBQLMGJQEJN-INIZCTEOSA-N
XLogP1.24
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-phenylpropanamide
CID 119858619
(2S)-2-amino-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methylbutanamide
CID 119283499
2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]acetamide;dihydrochloride
CID 119858648
methyl 2-amino-3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 170884590
N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-(methylamino)acetamide;dihydrochloride
CID 119858622
5-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylbenzamide
CID 120644583
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methylpentanamide;dihydrochloride
CID 119858674
(2S)-2-amino-N-[2-[4-[3-(4-chlorophenyl)propoxy]-3-methoxyphenyl]ethyl]-3-methylbutanamide
CID 54099212
methyl 3-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]propanoate
CID 18783983
2-cyano-N-[[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]methyl]acetamide
CID 22683884
(2S)-2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]-4-methylpentanamide
CID 119714660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide (CID 119858639) is (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide is COc1cc(CNC(=O)[C@@H](N)C(C)C)ccc1OCCN(C)C.
What is the InChIKey of (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide?
The InChIKey is UFJWBQLMGJQEJN-INIZCTEOSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-12(2)16(18)17(21)19-11-13-6-7-14(15(10-13)22-5)23-9-8-20(3)4/h6-7,10,12,16H,8-9,11,18H2,1-5H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide?
(2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide has a molecular weight of 323.44 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 119858639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).