2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride

C13H17ClN4O3 — CID 119956615

IUPAC2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride
SMILESCCc1nc2cc(NC(=O)C(N)CC(N)=O)ccc2o1.Cl
InChIInChI=1S/C13H16N4O3.ClH/c1-2-12-17-9-5-7(3-4-10(9)20-12)16-13(19)8(14)6-11(15)18;/h3-5,8H,2,6,14H2,1H3,(H2,15,18)(H,16,19);1H
InChIKeyJZYJCYDKMLZOLL-UHFFFAOYSA-N
MW312.76 g/mol
LogP0.95
Rot. Bonds5

About 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride

2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride (PubChem CID 119956615) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride
PubChem CID119956615
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC Name2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride
SMILESCCc1nc2cc(NC(=O)C(N)CC(N)=O)ccc2o1.Cl
InChIInChI=1S/C13H16N4O3.ClH/c1-2-12-17-9-5-7(3-4-10(9)20-12)16-13(19)8(14)6-11(15)18;/h3-5,8H,2,6,14H2,1H3,(H2,15,18)(H,16,19);1H
InChIKeyJZYJCYDKMLZOLL-UHFFFAOYSA-N
XLogP0.95
TPSA124.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)propanamide;hydrochloride
CID 119290751
4-amino-5-[(2-ethyl-1,3-benzoxazol-5-yl)amino]-5-oxopentanoic acid
CID 64888528
3-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-2-methoxypropanamide
CID 106111892
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)-3-methylpentanamide
CID 60944281
4-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)benzamide;hydrochloride
CID 75526044
1-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide;hydrochloride
CID 119725949
2-amino-N-(2-propan-2-yl-1,3-benzoxazol-5-yl)butanamide
CID 43711177
3-(ethylamino)-N-(2-ethyl-1,3-benzoxazol-5-yl)butanamide
CID 62837775
4-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)benzamide
CID 60945682
3-amino-4-oxo-4-[(2-propan-2-yl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 64895304
1-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119290757
7-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)heptanamide
CID 60946050

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride?
The IUPAC name of 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride (CID 119956615) is 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride?
The canonical SMILES for 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride is CCc1nc2cc(NC(=O)C(N)CC(N)=O)ccc2o1.Cl.
What is the InChIKey of 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride?
The InChIKey is JZYJCYDKMLZOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3.ClH/c1-2-12-17-9-5-7(3-4-10(9)20-12)16-13(19)8(14)6-11(15)18;/h3-5,8H,2,6,14H2,1H3,(H2,15,18)(H,16,19);1H.
What are the key properties of 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride?
2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride has a molecular weight of 312.76 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-ethyl-1,3-benzoxazol-5-yl)butanediamide;hydrochloride is sourced from PubChem (CID 119956615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).