(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide

C17H27N3O3 — CID 95280434

IUPAC(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
SMILESCCCCOc1ccc(NC(=O)N[C@@H](C)C(=O)NCC)c(C)c1
InChIInChI=1S/C17H27N3O3/c1-5-7-10-23-14-8-9-15(12(3)11-14)20-17(22)19-13(4)16(21)18-6-2/h8-9,11,13H,5-7,10H2,1-4H3,(H,18,21)(H2,19,20,22)/t13-/m0/s1
InChIKeyWJCVLYLZCMELEI-ZDUSSCGKSA-N
MW321.42 g/mol
LogP2.82
Rot. Bonds8

About (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide

(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide (PubChem CID 95280434) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
PubChem CID95280434
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
SMILESCCCCOc1ccc(NC(=O)N[C@@H](C)C(=O)NCC)c(C)c1
InChIInChI=1S/C17H27N3O3/c1-5-7-10-23-14-8-9-15(12(3)11-14)20-17(22)19-13(4)16(21)18-6-2/h8-9,11,13H,5-7,10H2,1-4H3,(H,18,21)(H2,19,20,22)/t13-/m0/s1
InChIKeyWJCVLYLZCMELEI-ZDUSSCGKSA-N
XLogP2.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280435
3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077403
1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60554085
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanamide
CID 94962141
1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
CID 60554481
1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-propoxyphenyl)urea
CID 111453173
1-(2-hydroxyethyl)-3-(2-methyl-4-propoxyphenyl)urea
CID 47326596
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 8750759
(2-methyl-4-propoxyphenyl)carbamic acid
CID 118108315
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
1-(4-butoxy-2-methylphenyl)-3-(4-hydroxycyclohexyl)urea
CID 60554326

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide (CID 95280434) is (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide is CCCCOc1ccc(NC(=O)N[C@@H](C)C(=O)NCC)c(C)c1.
What is the InChIKey of (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide?
The InChIKey is WJCVLYLZCMELEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-5-7-10-23-14-8-9-15(12(3)11-14)20-17(22)19-13(4)16(21)18-6-2/h8-9,11,13H,5-7,10H2,1-4H3,(H,18,21)(H2,19,20,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide?
(2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide has a molecular weight of 321.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide is sourced from PubChem (CID 95280434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).