2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride

C12H18ClN3O3 — CID 119955853

IUPAC2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
SMILESCOc1cccc(CNC(=O)C(N)CC(N)=O)c1.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-18-9-4-2-3-8(5-9)7-15-12(17)10(13)6-11(14)16;/h2-5,10H,6-7,13H2,1H3,(H2,14,16)(H,15,17);1H
InChIKeyCXTJMJHXCBCFDR-UHFFFAOYSA-N
MW287.75 g/mol
LogP-0.06
Rot. Bonds6

About 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride

2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride (PubChem CID 119955853) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
PubChem CID119955853
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride
SMILESCOc1cccc(CNC(=O)C(N)CC(N)=O)c1.Cl
InChIInChI=1S/C12H17N3O3.ClH/c1-18-9-4-2-3-8(5-9)7-15-12(17)10(13)6-11(14)16;/h2-5,10H,6-7,13H2,1H3,(H2,14,16)(H,15,17);1H
InChIKeyCXTJMJHXCBCFDR-UHFFFAOYSA-N
XLogP-0.06
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(3-methoxyphenyl)methyl]butanediamide
CID 93345247
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
(2S)-2-amino-N-[(3-methoxyphenyl)methyl]pentanamide
CID 107568769
3-amino-N-[(3-methoxyphenyl)methyl]butanamide;hydrochloride
CID 119678228
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
2-amino-N-[(3-methoxyphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 106151129
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]butanediamide
CID 81373933
2-(3-methoxyphenoxy)-N-[(3-methoxyphenyl)methyl]butanamide
CID 53284474
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
N-[(3-methoxyphenyl)methyl]-N'-(2-methylpropyl)oxamide
CID 44902382
(2S)-2,4-dibromo-N-[(3-methoxyphenyl)methyl]butanamide
CID 67625242

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride?
The IUPAC name of 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride (CID 119955853) is 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride is COc1cccc(CNC(=O)C(N)CC(N)=O)c1.Cl.
What is the InChIKey of 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride?
The InChIKey is CXTJMJHXCBCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c1-18-9-4-2-3-8(5-9)7-15-12(17)10(13)6-11(14)16;/h2-5,10H,6-7,13H2,1H3,(H2,14,16)(H,15,17);1H.
What are the key properties of 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride?
2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride has a molecular weight of 287.75 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-methoxyphenyl)methyl]butanediamide;hydrochloride is sourced from PubChem (CID 119955853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).