1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea

C23H28ClN3O2 — CID 68953307

IUPAC1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
SMILESCc1ccc(C(=O)N2CCC(c3cccc(Cl)c3)CC2)cc1NC(=O)NC(C)C
InChIInChI=1S/C23H28ClN3O2/c1-15(2)25-23(29)26-21-14-19(8-7-16(21)3)22(28)27-11-9-17(10-12-27)18-5-4-6-20(24)13-18/h4-8,13-15,17H,9-12H2,1-3H3,(H2,25,26,29)
InChIKeyZKYZXFCMODPXFE-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.20
Rot. Bonds4

About 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea

1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea (PubChem CID 68953307) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
PubChem CID68953307
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
SMILESCc1ccc(C(=O)N2CCC(c3cccc(Cl)c3)CC2)cc1NC(=O)NC(C)C
InChIInChI=1S/C23H28ClN3O2/c1-15(2)25-23(29)26-21-14-19(8-7-16(21)3)22(28)27-11-9-17(10-12-27)18-5-4-6-20(24)13-18/h4-8,13-15,17H,9-12H2,1-3H3,(H2,25,26,29)
InChIKeyZKYZXFCMODPXFE-UHFFFAOYSA-N
XLogP5.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-[4-(3-methoxyphenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 68954757
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-3-methylbutanamide
CID 91449961
N-[4-[4-(3-chlorophenyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166405289
1-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25132744
N-[2-methyl-5-(4-phenylazepane-1-carbonyl)phenyl]pyrimidine-5-carboxamide
CID 172664236
2-[1-(3-chlorobenzoyl)piperidin-4-yl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 42868016
cis-(1S,2R)-N-[5-[4-(4-aminophenyl)piperidine-1-carbonyl]-2-methylphenyl]-2-hydroxycyclohexane-1-carboxamide
CID 89272768
1-[5-[4-(4-cyanophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25133415
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
1-(4-chloro-2-methylphenyl)-3-propan-2-ylurea
CID 5199743

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea (CID 68953307) is 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea is Cc1ccc(C(=O)N2CCC(c3cccc(Cl)c3)CC2)cc1NC(=O)NC(C)C.
What is the InChIKey of 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea?
The InChIKey is ZKYZXFCMODPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-15(2)25-23(29)26-21-14-19(8-7-16(21)3)22(28)27-11-9-17(10-12-27)18-5-4-6-20(24)13-18/h4-8,13-15,17H,9-12H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea?
1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea has a molecular weight of 413.95 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea is sourced from PubChem (CID 68953307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).