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

C18H27ClN4O — CID 95140290

IUPAC1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
SMILESCN1CCC[C@H](NC(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C18H27ClN4O/c1-22-9-2-3-16(13-22)21-18(24)20-11-14-8-10-23(12-14)17-6-4-15(19)5-7-17/h4-7,14,16H,2-3,8-13H2,1H3,(H2,20,21,24)/t14-,16-/m0/s1
InChIKeyCGIVYEHECPJJMJ-HOCLYGCPSA-N
MW350.89 g/mol
LogP2.56
Rot. Bonds4

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

1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea (PubChem CID 95140290) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
PubChem CID95140290
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
SMILESCN1CCC[C@H](NC(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C18H27ClN4O/c1-22-9-2-3-16(13-22)21-18(24)20-11-14-8-10-23(12-14)17-6-4-15(19)5-7-17/h4-7,14,16H,2-3,8-13H2,1H3,(H2,20,21,24)/t14-,16-/m0/s1
InChIKeyCGIVYEHECPJJMJ-HOCLYGCPSA-N
XLogP2.56
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Chloro-1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
CID 104607
1-(4-Chlorophenyl)-3-cyclohexylurea
CID 238899
1-(2-Chlorophenylcarbamoyl)-2-methylpiperidine
CID 3136155
1-Pyrrolidinecarboxamide, N-(4-chlorophenyl)-
CID 118853
1-(4-Chlorophenyl)-3-(2-piperidin-1-ylethyl)urea
CID 4189678
4-(4-chlorophenyl)-N-cyclohexylpiperazine-1-carboxamide
CID 4416918
1-(4-Chlorophenyl)-3-(2-pyrrolidin-1-ylethyl)urea
CID 22430335
2-Imidazolidinone, 1-(p-chlorophenyl)-
CID 26451
ST50544519
CID 302981
Urea, N-(4-chlorophenyl)-N'-(1-methylethyl)-
CID 4166536
Benzimidazolone scaffold, 15m
CID 25256855
(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
CID 139267761

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
The IUPAC name of 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea (CID 95140290) is 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
The canonical SMILES for 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea is CN1CCC[C@H](NC(=O)NC[C@@H]2CCN(c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
The InChIKey is CGIVYEHECPJJMJ-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H27ClN4O/c1-22-9-2-3-16(13-22)21-18(24)20-11-14-8-10-23(12-14)17-6-4-15(19)5-7-17/h4-7,14,16H,2-3,8-13H2,1H3,(H2,20,21,24)/t14-,16-/m0/s1.
What are the key properties of 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea?
1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea has a molecular weight of 350.89 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea is sourced from PubChem (CID 95140290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).