1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea

C18H21N3O — CID 124566450

IUPAC1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea
SMILESCN(C(=O)Nc1ccc([C@@H]2CCNC2)cc1)c1ccccc1
InChIInChI=1S/C18H21N3O/c1-21(17-5-3-2-4-6-17)18(22)20-16-9-7-14(8-10-16)15-11-12-19-13-15/h2-10,15,19H,11-13H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyKPVBXXJDPJNOTR-OAHLLOKOSA-N
MW295.39 g/mol
LogP3.43
Rot. Bonds3

About 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea

1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea (PubChem CID 124566450) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea
PubChem CID124566450
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea
SMILESCN(C(=O)Nc1ccc([C@@H]2CCNC2)cc1)c1ccccc1
InChIInChI=1S/C18H21N3O/c1-21(17-5-3-2-4-6-17)18(22)20-16-9-7-14(8-10-16)15-11-12-19-13-15/h2-10,15,19H,11-13H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyKPVBXXJDPJNOTR-OAHLLOKOSA-N
XLogP3.43
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-phenyl-1-[3-[(3R)-piperidin-3-yl]phenyl]urea
CID 124637039
1-phenyl-3-[4-[(3R)-pyrrolidin-3-yl]phenyl]urea
CID 124566335
(2R)-2-methoxy-2-phenyl-N-(4-pyrrolidin-3-ylphenyl)acetamide
CID 67240693
ethane;3-phenylpyrrolidine
CID 91032726
3-(4-ethylphenyl)-1-methyl-1-phenylurea
CID 108991136
4-chloro-N-[4-[(3S)-pyrrolidin-3-yl]phenyl]benzamide
CID 124561571
3-[4-(aminomethyl)phenyl]-1-methyl-1-phenylurea
CID 43246035
1-(3,4-dichlorophenyl)-3-(4-pyrrolidin-3-ylphenyl)urea;hydrochloride
CID 67238951
N-(4-cyclohexylphenyl)formamide;3-phenylpyrrolidine
CID 156839471
4-ethynyl-N-(4-pyrrolidin-3-ylphenyl)benzamide
CID 53250757
N-(4-pyrrolidin-3-ylphenyl)morpholine-4-carboxamide;hydrochloride
CID 67239714
1-(4-cyclohexylphenyl)-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 91141118

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea?
The IUPAC name of 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea (CID 124566450) is 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea?
The canonical SMILES for 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea is CN(C(=O)Nc1ccc([C@@H]2CCNC2)cc1)c1ccccc1.
What is the InChIKey of 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea?
The InChIKey is KPVBXXJDPJNOTR-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O/c1-21(17-5-3-2-4-6-17)18(22)20-16-9-7-14(8-10-16)15-11-12-19-13-15/h2-10,15,19H,11-13H2,1H3,(H,20,22)/t15-/m1/s1.
What are the key properties of 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea?
1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea has a molecular weight of 295.39 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-phenyl-3-[4-[(3S)-pyrrolidin-3-yl]phenyl]urea is sourced from PubChem (CID 124566450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).