1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

C20H31N3O2 — CID 111473469

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NCC3CCCC(O)C3)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-15-9-11-23(12-10-15)18-7-5-17(6-8-18)22-20(25)21-14-16-3-2-4-19(24)13-16/h5-8,15-16,19,24H,2-4,9-14H2,1H3,(H2,21,22,25)
InChIKeyYQVHJCDFLSRMHK-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.60
Rot. Bonds4

About 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea

1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (PubChem CID 111473469) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
PubChem CID111473469
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NCC3CCCC(O)C3)cc2)CC1
InChIInChI=1S/C20H31N3O2/c1-15-9-11-23(12-10-15)18-7-5-17(6-8-18)22-20(25)21-14-16-3-2-4-19(24)13-16/h5-8,15-16,19,24H,2-4,9-14H2,1H3,(H2,21,22,25)
InChIKeyYQVHJCDFLSRMHK-UHFFFAOYSA-N
XLogP3.60
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
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

1-[4-(dimethylamino)phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472680
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
1-[4-(dimethylamino)-3-methylphenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111473697
1-(3-methoxypropyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 108988147
1-(4-fluorophenyl)-3-[[3-[[(4-fluorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43835566
1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43834026
1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea
CID 111508510
1-(cyclopropylmethyl)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]phenyl]urea
CID 94336075
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878
N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-1-carboxamide
CID 108987931
N-(cyclohexylmethyl)-4-(4-methylpiperidin-1-yl)aniline
CID 83949888

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea (CID 111473469) is 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is CC1CCN(c2ccc(NC(=O)NCC3CCCC(O)C3)cc2)CC1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
The InChIKey is YQVHJCDFLSRMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-9-11-23(12-10-15)18-7-5-17(6-8-18)22-20(25)21-14-16-3-2-4-19(24)13-16/h5-8,15-16,19,24H,2-4,9-14H2,1H3,(H2,21,22,25).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea?
1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea has a molecular weight of 345.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea is sourced from PubChem (CID 111473469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).