1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea

C17H16N4O3 — CID 86835841

IUPAC1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N4O3/c1-19-17(23)21-20-16(22)12-6-8-15(9-7-12)24-11-14-5-3-2-4-13(14)10-18/h2-9H,11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyBSQFBYXYGCXYFS-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.71
Rot. Bonds4

About 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea

1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea (PubChem CID 86835841) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea.

Molecular Properties

Compound Name1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
PubChem CID86835841
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea
SMILESCNC(=O)NNC(=O)c1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C17H16N4O3/c1-19-17(23)21-20-16(22)12-6-8-15(9-7-12)24-11-14-5-3-2-4-13(14)10-18/h2-9H,11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyBSQFBYXYGCXYFS-UHFFFAOYSA-N
XLogP1.71
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-cyanophenyl)methoxy]-N-cyclopentylbenzamide
CID 39717917
methyl N-[4-[(2-cyanophenyl)methoxy]phenyl]carbamate
CID 47059942
2-[[4-[(E)-C-ethyl-N-hydroxycarbonimidoyl]phenoxy]methyl]benzonitrile
CID 43185658
2-[(4-acetyl-3-bromophenoxy)methyl]benzonitrile
CID 91863521
3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900836
N-[4-[(2-cyanophenyl)methoxy]phenyl]cyclopropanecarboxamide
CID 60522164
(E)-3-[4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7230511
3-[(2-cyanophenyl)methoxy]-N-prop-2-ynylbenzamide
CID 47070755
N-butyl-4-[(2-cyanophenyl)methoxy]-N-(2-hydroxyethyl)benzamide
CID 78872335
2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 1260894
4-[(Z)-1-cyano-2-[4-[(2-cyanophenyl)methoxy]phenyl]ethenyl]benzoate
CID 2243378
3-[(2-cyanophenyl)methoxy]-N-(4-methylphenyl)benzamide
CID 52738677

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea?
The IUPAC name of 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea (CID 86835841) is 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea.
What is the SMILES notation for 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea?
The canonical SMILES for 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea is CNC(=O)NNC(=O)c1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea?
The InChIKey is BSQFBYXYGCXYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-19-17(23)21-20-16(22)12-6-8-15(9-7-12)24-11-14-5-3-2-4-13(14)10-18/h2-9H,11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea?
1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea has a molecular weight of 324.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-cyanophenyl)methoxy]benzoyl]amino]-3-methylurea is sourced from PubChem (CID 86835841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).