N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide

C13H14N4O2 — CID 11586948

IUPACN-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide
SMILESCc1ccc2oc(/N=C(\N)NC(=O)C3CC3)nc2c1
InChIInChI=1S/C13H14N4O2/c1-7-2-5-10-9(6-7)15-13(19-10)17-12(14)16-11(18)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H3,14,15,16,17,18)
InChIKeyKTOQJKLRNXMTNW-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.61
Rot. Bonds2

About N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide

N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide (PubChem CID 11586948) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide
PubChem CID11586948
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC NameN-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide
SMILESCc1ccc2oc(/N=C(\N)NC(=O)C3CC3)nc2c1
InChIInChI=1S/C13H14N4O2/c1-7-2-5-10-9(6-7)15-13(19-10)17-12(14)16-11(18)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H3,14,15,16,17,18)
InChIKeyKTOQJKLRNXMTNW-UHFFFAOYSA-N
XLogP1.61
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-Benzoxazol-2-yl)guanidine
CID 222552
2-Aminobenzoxazole
CID 20707
2,5-Dimethylbenzoxazole
CID 21884
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
2-(1,3-Benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
CID 664331
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-Acetyl-N'-(5-methyl-benzooxazol-2-yl)-guanidine
CID 5762132
Benzoxazole, 2-amino-5-fluoro-
CID 15516
N-methyl-1,3-benzoxazol-2-amine
CID 590605
N-(4-Ethylphenyl)-5-methylbenzo[d]oxazol-2-amine
CID 24759786
N-(4-ethylphenyl)-1,3-benzoxazol-2-amine
CID 39918957
N-(4,6-Dimethyl-2-pyrimidinyl)-2-benzoxazolamine
CID 854816

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide (CID 11586948) is N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide is Cc1ccc2oc(/N=C(\N)NC(=O)C3CC3)nc2c1.
What is the InChIKey of N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide?
The InChIKey is KTOQJKLRNXMTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-7-2-5-10-9(6-7)15-13(19-10)17-12(14)16-11(18)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H3,14,15,16,17,18).
What are the key properties of N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide?
N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide has a molecular weight of 258.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(5-methyl-1,3-benzoxazol-2-yl)carbamimidoyl]cyclopropanecarboxamide is sourced from PubChem (CID 11586948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).