1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C13H15N3O2 — CID 79451080

IUPAC1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESN#Cc1cccc(NC(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C13H15N3O2/c14-7-10-2-1-3-11(6-10)16-12(18)15-8-13(9-17)4-5-13/h1-3,6,17H,4-5,8-9H2,(H2,15,16,18)
InChIKeyLGTJLFLUOHFSTB-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.45
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 79451080) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID79451080
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESN#Cc1cccc(NC(=O)NCC2(CO)CC2)c1
InChIInChI=1S/C13H15N3O2/c14-7-10-2-1-3-11(6-10)16-12(18)15-8-13(9-17)4-5-13/h1-3,6,17H,4-5,8-9H2,(H2,15,16,18)
InChIKeyLGTJLFLUOHFSTB-UHFFFAOYSA-N
XLogP1.45
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 114750430
1-[(1-aminocyclobutyl)methyl]-3-(3-cyanophenyl)urea
CID 103352667
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
1-(3-cyanophenyl)-3-(3-hydroxypropyl)urea
CID 43428235
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(3-cyanophenyl)urea
CID 113214561
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001
3-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 102817459
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 79451080) is 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is N#Cc1cccc(NC(=O)NCC2(CO)CC2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is LGTJLFLUOHFSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-7-10-2-1-3-11(6-10)16-12(18)15-8-13(9-17)4-5-13/h1-3,6,17H,4-5,8-9H2,(H2,15,16,18).
What are the key properties of 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 245.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 79451080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).