N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide

C13H14N4O4 — CID 79883996

IUPACN-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESO=C(CCNc1nc2c([N+](=O)[O-])cccc2o1)NC1CC1
InChIInChI=1S/C13H14N4O4/c18-11(15-8-4-5-8)6-7-14-13-16-12-9(17(19)20)2-1-3-10(12)21-13/h1-3,8H,4-7H2,(H,14,16)(H,15,18)
InChIKeyIYZBKONEBBAHRB-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.82
Rot. Bonds6

About N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide

N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide (PubChem CID 79883996) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
PubChem CID79883996
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESO=C(CCNc1nc2c([N+](=O)[O-])cccc2o1)NC1CC1
InChIInChI=1S/C13H14N4O4/c18-11(15-8-4-5-8)6-7-14-13-16-12-9(17(19)20)2-1-3-10(12)21-13/h1-3,8H,4-7H2,(H,14,16)(H,15,18)
InChIKeyIYZBKONEBBAHRB-UHFFFAOYSA-N
XLogP1.82
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883994
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
3-[(6-chloro-3-nitro-2-pyridinyl)amino]-N-cyclopropylpropanamide
CID 79401201
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 79882409
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-cyclopropyl-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321580
3-(3-chloro-2-nitroanilino)-N-cyclopropylpropanamide
CID 104836022
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The IUPAC name of N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide (CID 79883996) is N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide.
What is the SMILES notation for N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The canonical SMILES for N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide is O=C(CCNc1nc2c([N+](=O)[O-])cccc2o1)NC1CC1.
What is the InChIKey of N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The InChIKey is IYZBKONEBBAHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-11(15-8-4-5-8)6-7-14-13-16-12-9(17(19)20)2-1-3-10(12)21-13/h1-3,8H,4-7H2,(H,14,16)(H,15,18).
What are the key properties of N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide has a molecular weight of 290.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide is sourced from PubChem (CID 79883996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).