(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide

C18H29N3O4 — CID 9494705

IUPAC(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCCOc1ccc(CN(C)[C@@H](C)C(=O)NC(=O)NC(C)C)cc1OC
InChIInChI=1S/C18H29N3O4/c1-7-25-15-9-8-14(10-16(15)24-6)11-21(5)13(4)17(22)20-18(23)19-12(2)3/h8-10,12-13H,7,11H2,1-6H3,(H2,19,20,22,23)/t13-/m0/s1
InChIKeyYVLWDCRZETWWJC-ZDUSSCGKSA-N
MW351.45 g/mol
LogP2.15
Rot. Bonds8

About (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide

(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide (PubChem CID 9494705) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide
PubChem CID9494705
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide
SMILESCCOc1ccc(CN(C)[C@@H](C)C(=O)NC(=O)NC(C)C)cc1OC
InChIInChI=1S/C18H29N3O4/c1-7-25-15-9-8-14(10-16(15)24-6)11-21(5)13(4)17(22)20-18(23)19-12(2)3/h8-10,12-13H,7,11H2,1-6H3,(H2,19,20,22,23)/t13-/m0/s1
InChIKeyYVLWDCRZETWWJC-ZDUSSCGKSA-N
XLogP2.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
(2R)-N-(benzylcarbamoyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 9494696
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-methylphenyl)propanamide
CID 9494576
methyl N-[(2S)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanoyl]carbamate
CID 8845343
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl]azanium
CID 9494704
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-naphthalen-1-ylpropanamide
CID 8798163
(2R)-N-(3-chloro-2-methylphenyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanamide
CID 9494560
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9494628
1-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]imidazolidin-2-one
CID 8694902
methyl 5-[(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8515202
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide (CID 9494705) is (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide is CCOc1ccc(CN(C)[C@@H](C)C(=O)NC(=O)NC(C)C)cc1OC.
What is the InChIKey of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide?
The InChIKey is YVLWDCRZETWWJC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-7-25-15-9-8-14(10-16(15)24-6)11-21(5)13(4)17(22)20-18(23)19-12(2)3/h8-10,12-13H,7,11H2,1-6H3,(H2,19,20,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide?
(2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide has a molecular weight of 351.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(propan-2-ylcarbamoyl)propanamide is sourced from PubChem (CID 9494705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).