1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea

C16H22N4O — CID 47070312

IUPAC1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H22N4O/c1-2-8-20-9-7-14(12-20)11-18-16(21)19-15-5-3-13(10-17)4-6-15/h3-6,14H,2,7-9,11-12H2,1H3,(H2,18,19,21)
InChIKeyDOXDKAQWLCUEHL-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.41
Rot. Bonds5

About 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea

1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea (PubChem CID 47070312) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea
PubChem CID47070312
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H22N4O/c1-2-8-20-9-7-14(12-20)11-18-16(21)19-15-5-3-13(10-17)4-6-15/h3-6,14H,2,7-9,11-12H2,1H3,(H2,18,19,21)
InChIKeyDOXDKAQWLCUEHL-UHFFFAOYSA-N
XLogP2.41
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-3-[[(3R)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94197353
1-[[(3S)-1-benzylpiperidin-3-yl]methyl]-3-(4-cyanophenyl)urea
CID 52513610
N-(4-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 112698282
1-(4-cyanophenyl)-3-[(3-hydroxycyclobutyl)methyl]urea
CID 66005873
1-(2,4-difluorophenyl)-3-[[(3S)-1-propylpyrrolidin-3-yl]methyl]urea
CID 94503931
1-[3-methyl-5-(4-methylpiperazin-1-yl)phenyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 119046461
1-(3-cyanophenyl)-3-[(1-methylpiperidin-4-yl)methyl]urea
CID 51106201
N-(4-cyanophenyl)-2-[4-(methylaminomethyl)piperidin-1-yl]acetamide
CID 63248740
3-cyano-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 54927964
N-(4-cyanophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 78962066
N-(4-cyanophenyl)-3-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 43246129
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 23609169

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea (CID 47070312) is 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea is CCCN1CCC(CNC(=O)Nc2ccc(C#N)cc2)C1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
The InChIKey is DOXDKAQWLCUEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-2-8-20-9-7-14(12-20)11-18-16(21)19-15-5-3-13(10-17)4-6-15/h3-6,14H,2,7-9,11-12H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea?
1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea has a molecular weight of 286.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[(1-propylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 47070312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).