N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane

C20H24N4O2 — CID 143519913

IUPACN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
SMILESCC.N/C(=N\c1nc2ccccc2o1)NC=O.c1ccc(C2CC2)cc1
InChIInChI=1S/C9H8N4O2.C9H10.C2H6/c10-8(11-5-14)13-9-12-6-3-1-2-4-7(6)15-9;1-2-4-8(5-3-1)9-6-7-9;1-2/h1-5H,(H3,10,11,12,13,14);1-5,9H,6-7H2;1-2H3
InChIKeyFHJWSBJCQQKOFM-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.11
Rot. Bonds3

About N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane

N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane (PubChem CID 143519913) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane.

Molecular Properties

Compound NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
PubChem CID143519913
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC NameN-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane
SMILESCC.N/C(=N\c1nc2ccccc2o1)NC=O.c1ccc(C2CC2)cc1
InChIInChI=1S/C9H8N4O2.C9H10.C2H6/c10-8(11-5-14)13-9-12-6-3-1-2-4-7(6)15-9;1-2-4-8(5-3-1)9-6-7-9;1-2/h1-5H,(H3,10,11,12,13,14);1-5,9H,6-7H2;1-2H3
InChIKeyFHJWSBJCQQKOFM-UHFFFAOYSA-N
XLogP4.11
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yl)-1-(1-cyclopropylethenyl)guanidine
CID 66827749
trans-(1R,2S)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-fluorocyclopropane-1-carboxamide
CID 70927603
(E)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]but-2-enamide
CID 132962748
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylbutanamide
CID 86232361
[2-[[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]amino]-2-oxo-1-phenylethyl] acetate
CID 2890615
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-bromobenzamide
CID 15998609
N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-3-bromobenzamide
CID 2184189
N-[N'-(1,3-benzoxazol-2-yl)-N-propanoylcarbamimidoyl]propanamide
CID 21233415
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-4-phenylcyclohepta-1,3,6-triene-1-carboxamide;(Z)-but-2-ene;2-methylpropane;prop-1-ene
CID 143204734
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 21230853
(2R)-N-[N'-(1,3-benzoxazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)butanamide
CID 2334439
N-[N'-[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]carbamimidoyl]cyclopropanecarboxamide
CID 72526948

Frequently Asked Questions

What is the IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane?
The IUPAC name of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane (CID 143519913) is N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane.
What is the SMILES notation for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane?
The canonical SMILES for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane is CC.N/C(=N\c1nc2ccccc2o1)NC=O.c1ccc(C2CC2)cc1.
What is the InChIKey of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane?
The InChIKey is FHJWSBJCQQKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2.C9H10.C2H6/c10-8(11-5-14)13-9-12-6-3-1-2-4-7(6)15-9;1-2-4-8(5-3-1)9-6-7-9;1-2/h1-5H,(H3,10,11,12,13,14);1-5,9H,6-7H2;1-2H3.
What are the key properties of N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane?
N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane has a molecular weight of 352.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N'-(1,3-benzoxazol-2-yl)carbamimidoyl]formamide;cyclopropylbenzene;ethane is sourced from PubChem (CID 143519913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).