1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

C24H36N4O — CID 163839852

IUPAC1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESC=Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C24H36N4O/c1-3-19-16-21(26-24(29)25-20-9-5-4-6-10-20)11-12-23(19)27-15-13-22(17-27)28-14-7-8-18(28)2/h3,11-12,16,18,20,22H,1,4-10,13-15,17H2,2H3,(H2,25,26,29)
InChIKeyOKZXLPXQRFRDJV-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.85
Rot. Bonds5

About 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea

1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (PubChem CID 163839852) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
PubChem CID163839852
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea
SMILESC=Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1
InChIInChI=1S/C24H36N4O/c1-3-19-16-21(26-24(29)25-20-9-5-4-6-10-20)11-12-23(19)27-15-13-22(17-27)28-14-7-8-18(28)2/h3,11-12,16,18,20,22H,1,4-10,13-15,17H2,2H3,(H2,25,26,29)
InChIKeyOKZXLPXQRFRDJV-UHFFFAOYSA-N
XLogP4.85
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 59401894
oxan-4-yl N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate
CID 67403663
N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]piperidine-1-carboxamide
CID 25264119
5-methyl-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-1H-pyrazole-3-carboxamide
CID 25265239
(5-methyl-1H-pyrazol-3-yl) N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamate
CID 67405231
N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-phenylprop-2-ynamide;2,2,2-trifluoroacetic acid
CID 67401581
N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]cyclohexanecarboxamide
CID 72547214
2,4-dimethyl-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 59401862
1-(3-chloro-4-methylphenyl)-3-cycloheptylurea
CID 73352041
[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]carbamic acid
CID 67403733
1-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(thiophen-2-ylmethyl)urea
CID 25229699
(E)-N-[3-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-pyridin-3-ylprop-2-enamide;2,2,2-trifluoroacetic acid
CID 67400803

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea (CID 163839852) is 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is C=Cc1cc(NC(=O)NC2CCCCC2)ccc1N1CCC(N2CCCC2C)C1.
What is the InChIKey of 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
The InChIKey is OKZXLPXQRFRDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-3-19-16-21(26-24(29)25-20-9-5-4-6-10-20)11-12-23(19)27-15-13-22(17-27)28-14-7-8-18(28)2/h3,11-12,16,18,20,22H,1,4-10,13-15,17H2,2H3,(H2,25,26,29).
What are the key properties of 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea?
1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea has a molecular weight of 396.58 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[3-ethenyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 163839852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).