3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea

C13H16N4O — CID 63297846

IUPAC3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
SMILESCN(C(=O)Nc1ccc(C#N)cc1)C1CCNC1
InChIInChI=1S/C13H16N4O/c1-17(12-6-7-15-9-12)13(18)16-11-4-2-10(8-14)3-5-11/h2-5,12,15H,6-7,9H2,1H3,(H,16,18)
InChIKeyNGUVIDZNRVOORP-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.38
Rot. Bonds2

About 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea

3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea (PubChem CID 63297846) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea.

Molecular Properties

Compound Name3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
PubChem CID63297846
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea
SMILESCN(C(=O)Nc1ccc(C#N)cc1)C1CCNC1
InChIInChI=1S/C13H16N4O/c1-17(12-6-7-15-9-12)13(18)16-11-4-2-10(8-14)3-5-11/h2-5,12,15H,6-7,9H2,1H3,(H,16,18)
InChIKeyNGUVIDZNRVOORP-UHFFFAOYSA-N
XLogP1.38
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(azepan-4-yl)-3-(4-cyanophenyl)-1-methylurea
CID 107172674
1-methyl-3-(4-nitrophenyl)-1-pyrrolidin-3-ylurea
CID 63297706
3-(4-chlorophenyl)-1-methyl-1-piperidin-3-ylurea
CID 63643002
N-(4-cyanophenyl)-2-[methyl(piperidin-4-yl)amino]acetamide
CID 43607310
ethyl 2-[4-[(4-cyanophenyl)carbamoyl-methylamino]piperidin-1-yl]acetate
CID 22444722
5-cyano-N-methyl-N-pyrrolidin-3-ylpyridine-2-carboxamide
CID 63724260
4-(carbamoylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550546
1-(azetidin-3-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 66186397
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615
1-(4-cyanophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436695
4-(cyclopropanecarbonylamino)-N-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119554246
N-(4-cyanophenyl)-4-[cyclopropyl(methyl)amino]butanamide
CID 43264950

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea?
The IUPAC name of 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea (CID 63297846) is 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea.
What is the SMILES notation for 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea?
The canonical SMILES for 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea is CN(C(=O)Nc1ccc(C#N)cc1)C1CCNC1.
What is the InChIKey of 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea?
The InChIKey is NGUVIDZNRVOORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-17(12-6-7-15-9-12)13(18)16-11-4-2-10(8-14)3-5-11/h2-5,12,15H,6-7,9H2,1H3,(H,16,18).
What are the key properties of 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea?
3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea has a molecular weight of 244.30 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-1-methyl-1-pyrrolidin-3-ylurea is sourced from PubChem (CID 63297846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).