(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide

C16H26N2O3 — CID 119296501

IUPAC(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)[C@H](C)N)cc1OC
InChIInChI=1S/C16H26N2O3/c1-5-6-9-21-14-8-7-13(10-15(14)20-4)12(3)18-16(19)11(2)17/h7-8,10-12H,5-6,9,17H2,1-4H3,(H,18,19)/t11-,12?/m0/s1
InChIKeyPYWGMYMKKGRHRR-PXYINDEMSA-N
MW294.40 g/mol
LogP2.40
Rot. Bonds8

About (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide

(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide (PubChem CID 119296501) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
PubChem CID119296501
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
SMILESCCCCOc1ccc(C(C)NC(=O)[C@H](C)N)cc1OC
InChIInChI=1S/C16H26N2O3/c1-5-6-9-21-14-8-7-13(10-15(14)20-4)12(3)18-16(19)11(2)17/h7-8,10-12H,5-6,9,17H2,1-4H3,(H,18,19)/t11-,12?/m0/s1
InChIKeyPYWGMYMKKGRHRR-PXYINDEMSA-N
XLogP2.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]-3-methylpentanamide
CID 119736427
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119722949
(2R)-2-amino-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]propanamide
CID 119288204
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
1-(4-butoxy-3-methoxyphenyl)-N-methylethanamine
CID 43279392
1-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119296520
(2R)-2-amino-2-(4-butoxy-3-methoxyphenyl)acetic acid
CID 7139531
(2S)-2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylpentanamide
CID 61166177
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide (CID 119296501) is (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide is CCCCOc1ccc(C(C)NC(=O)[C@H](C)N)cc1OC.
What is the InChIKey of (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide?
The InChIKey is PYWGMYMKKGRHRR-PXYINDEMSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-6-9-21-14-8-7-13(10-15(14)20-4)12(3)18-16(19)11(2)17/h7-8,10-12H,5-6,9,17H2,1-4H3,(H,18,19)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide?
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide has a molecular weight of 294.40 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 119296501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).