1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea

C18H20N4O2 — CID 111793779

IUPAC1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
SMILESN#Cc1cccc(CNC(=O)NCC(CO)Cc2ccccn2)c1
InChIInChI=1S/C18H20N4O2/c19-10-14-4-3-5-15(8-14)11-21-18(24)22-12-16(13-23)9-17-6-1-2-7-20-17/h1-8,16,23H,9,11-13H2,(H2,21,22,24)
InChIKeyZAJLLHAZULUWLB-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.60
Rot. Bonds7

About 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea

1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea (PubChem CID 111793779) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
PubChem CID111793779
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
SMILESN#Cc1cccc(CNC(=O)NCC(CO)Cc2ccccn2)c1
InChIInChI=1S/C18H20N4O2/c19-10-14-4-3-5-15(8-14)11-21-18(24)22-12-16(13-23)9-17-6-1-2-7-20-17/h1-8,16,23H,9,11-13H2,(H2,21,22,24)
InChIKeyZAJLLHAZULUWLB-UHFFFAOYSA-N
XLogP1.60
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793371
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 111794675
1-[2-(4-fluorophenyl)ethyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793440
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(3-phenylbutan-2-yl)urea
CID 111795206
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
1-(2,3-difluorophenyl)-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111840646
2-[(3-cyanophenyl)methylcarbamoylamino]acetic acid
CID 16795379
1-[(3-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47186523
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-2-thiophen-3-ylethyl)urea
CID 111440911
N-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-(2-methylphenyl)acetamide
CID 111784444
1-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-3-(2-thiophen-3-ylpropyl)urea
CID 111795197

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea (CID 111793779) is 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea is N#Cc1cccc(CNC(=O)NCC(CO)Cc2ccccn2)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea?
The InChIKey is ZAJLLHAZULUWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c19-10-14-4-3-5-15(8-14)11-21-18(24)22-12-16(13-23)9-17-6-1-2-7-20-17/h1-8,16,23H,9,11-13H2,(H2,21,22,24).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea?
1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea has a molecular weight of 324.38 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea is sourced from PubChem (CID 111793779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).