1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea

C17H33N3O2 — CID 111630554

IUPAC1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCN(CCCNC(=O)NC2CCCCC2CO)C1
InChIInChI=1S/C17H33N3O2/c1-14-6-4-10-20(12-14)11-5-9-18-17(22)19-16-8-3-2-7-15(16)13-21/h14-16,21H,2-13H2,1H3,(H2,18,19,22)
InChIKeyXIBIAWBDUQHUNB-UHFFFAOYSA-N
MW311.47 g/mol
LogP1.96
Rot. Bonds6

About 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea

1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea (PubChem CID 111630554) has the molecular formula C17H33N3O2 and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
PubChem CID111630554
Molecular FormulaC17H33N3O2
Molecular Weight311.47 g/mol
Exact Mass311.26
IUPAC Name1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
SMILESCC1CCCN(CCCNC(=O)NC2CCCCC2CO)C1
InChIInChI=1S/C17H33N3O2/c1-14-6-4-10-20(12-14)11-5-9-18-17(22)19-16-8-3-2-7-15(16)13-21/h14-16,21H,2-13H2,1H3,(H2,18,19,22)
InChIKeyXIBIAWBDUQHUNB-UHFFFAOYSA-N
XLogP1.96
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 86998859
1-butyl-3-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96569161
1-[2-(hydroxymethyl)cyclohexyl]-3-propylurea
CID 103722438
2,2-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 94119599
N-[2-(hydroxymethyl)cyclopentyl]-3-methylpiperidine-1-carboxamide
CID 114178614
1-[3-(diethylamino)propyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630303
(2S)-2-amino-4-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]pentanamide
CID 126505031
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582
5,5-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]hexanamide
CID 86889175
1-(2-hydroxycyclohexyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 110933278
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111630411
(2S)-2-amino-4-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]pentanamide
CID 119852727

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
The IUPAC name of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea (CID 111630554) is 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea.
What is the SMILES notation for 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
The canonical SMILES for 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea is CC1CCCN(CCCNC(=O)NC2CCCCC2CO)C1.
What is the InChIKey of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
The InChIKey is XIBIAWBDUQHUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2/c1-14-6-4-10-20(12-14)11-5-9-18-17(22)19-16-8-3-2-7-15(16)13-21/h14-16,21H,2-13H2,1H3,(H2,18,19,22).
What are the key properties of 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea?
1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea has a molecular weight of 311.47 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea is sourced from PubChem (CID 111630554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).