1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea

C20H31N3O2 — CID 111508510

IUPAC1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea
SMILESCc1ccc(N2CCCC(NC(=O)NCC3CCCC(O)C3)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-15-7-9-18(10-8-15)23-11-3-5-17(14-23)22-20(25)21-13-16-4-2-6-19(24)12-16/h7-10,16-17,19,24H,2-6,11-14H2,1H3,(H2,21,22,25)
InChIKeyPNZLYZBHFYTMBX-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.81
Rot. Bonds4

About 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea

1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea (PubChem CID 111508510) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea
PubChem CID111508510
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea
SMILESCc1ccc(N2CCCC(NC(=O)NCC3CCCC(O)C3)C2)cc1
InChIInChI=1S/C20H31N3O2/c1-15-7-9-18(10-8-15)23-11-3-5-17(14-23)22-20(25)21-13-16-4-2-6-19(24)12-16/h7-10,16-17,19,24H,2-6,11-14H2,1H3,(H2,21,22,25)
InChIKeyPNZLYZBHFYTMBX-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(3-hydroxycyclohexyl)methyl]-3-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]urea
CID 111506438
1-(1-hydroxybutan-2-yl)-3-[1-(4-methylphenyl)piperidin-3-yl]urea
CID 111508504
1-[[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 124839812
1-[[(3S)-1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-3-[(3S)-1-methylpiperidin-3-yl]urea
CID 95140290
(2R,4S)-4-hydroxy-N-[(3S)-1-(4-methylphenyl)piperidin-3-yl]pyrrolidine-2-carboxamide
CID 125138833
1-[(3-hydroxycyclohexyl)methyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 111473469
N-(cyclopropylmethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83996558
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
N-[(3-hydroxycyclohexyl)methyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 111460181
1-[(1-acetylpiperidin-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]urea
CID 136526374
1-cyclobutyl-3-[(1-phenylpiperidin-4-yl)methyl]urea
CID 141180797
1-(2-chloro-4-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472842

Frequently Asked Questions

What is the IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
The IUPAC name of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea (CID 111508510) is 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
The canonical SMILES for 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea is Cc1ccc(N2CCCC(NC(=O)NCC3CCCC(O)C3)C2)cc1.
What is the InChIKey of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
The InChIKey is PNZLYZBHFYTMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-15-7-9-18(10-8-15)23-11-3-5-17(14-23)22-20(25)21-13-16-4-2-6-19(24)12-16/h7-10,16-17,19,24H,2-6,11-14H2,1H3,(H2,21,22,25).
What are the key properties of 1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea?
1-[(3-hydroxycyclohexyl)methyl]-3-[1-(4-methylphenyl)piperidin-3-yl]urea has a molecular weight of 345.49 g/mol, XLogP of 2.81, 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-[1-(4-methylphenyl)piperidin-3-yl]urea is sourced from PubChem (CID 111508510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).