1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea

C13H14N4O2 — CID 61339790

IUPAC1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
SMILESCC(O)c1cccc(NC(=O)N(CC#N)CC#N)c1
InChIInChI=1S/C13H14N4O2/c1-10(18)11-3-2-4-12(9-11)16-13(19)17(7-5-14)8-6-15/h2-4,9-10,18H,7-8H2,1H3,(H,16,19)
InChIKeyWFABHIAMBOBPQX-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.62
Rot. Bonds4

About 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea

1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea (PubChem CID 61339790) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea.

Molecular Properties

Compound Name1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
PubChem CID61339790
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
SMILESCC(O)c1cccc(NC(=O)N(CC#N)CC#N)c1
InChIInChI=1S/C13H14N4O2/c1-10(18)11-3-2-4-12(9-11)16-13(19)17(7-5-14)8-6-15/h2-4,9-10,18H,7-8H2,1H3,(H,16,19)
InChIKeyWFABHIAMBOBPQX-UHFFFAOYSA-N
XLogP1.62
TPSA100.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibutyl-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61348218
1-ethyl-1-(2-ethylbutyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 61438276
1-cyclopropyl-1-(cyclopropylmethyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 64521431
1,1-bis(cyanomethyl)-3-[4-[1-(ethylamino)ethyl]phenyl]urea
CID 61342198
N-[3-[(1S)-1-hydroxyethyl]phenyl]-2,2-dimethylpropanamide
CID 93090529
N-[3-(1-hydroxyethyl)phenyl]-2-propan-2-yloxyacetamide
CID 112603236
(2R)-N-[3-[(1S)-1-hydroxyethyl]phenyl]-2-phenylbutanamide
CID 7314172
1-(4-fluorophenyl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 43508550
3-[3-(1-aminoethyl)phenyl]-1,1-bis(2-methoxyethyl)urea
CID 61418847
3-[[3-(1-hydroxyethyl)phenyl]carbamoylamino]-3-methylbutanamide
CID 106098277
1-(3-ethylpentan-2-yl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 63836496
1-[3-(1-hydroxyethyl)phenyl]-3-(3-methylpentan-2-yl)urea
CID 61466439

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea?
The IUPAC name of 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea (CID 61339790) is 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea.
What is the SMILES notation for 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea?
The canonical SMILES for 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea is CC(O)c1cccc(NC(=O)N(CC#N)CC#N)c1.
What is the InChIKey of 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea?
The InChIKey is WFABHIAMBOBPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-10(18)11-3-2-4-12(9-11)16-13(19)17(7-5-14)8-6-15/h2-4,9-10,18H,7-8H2,1H3,(H,16,19).
What are the key properties of 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea?
1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea has a molecular weight of 258.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(cyanomethyl)-3-[3-(1-hydroxyethyl)phenyl]urea is sourced from PubChem (CID 61339790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).