1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea

C16H31N3O — CID 86998859

IUPAC1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCCN(CCCCNC(=O)NC2CCCC2)C1
InChIInChI=1S/C16H31N3O/c1-14-7-6-12-19(13-14)11-5-4-10-17-16(20)18-15-8-2-3-9-15/h14-15H,2-13H2,1H3,(H2,17,18,20)
InChIKeyIWQHTTYWQZVOEO-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.74
Rot. Bonds6

About 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea

1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea (PubChem CID 86998859) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
PubChem CID86998859
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCCN(CCCCNC(=O)NC2CCCC2)C1
InChIInChI=1S/C16H31N3O/c1-14-7-6-12-19(13-14)11-5-4-10-17-16(20)18-15-8-2-3-9-15/h14-15H,2-13H2,1H3,(H2,17,18,20)
InChIKeyIWQHTTYWQZVOEO-UHFFFAOYSA-N
XLogP2.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919
1-[2-(hydroxymethyl)cyclohexyl]-3-[3-(3-methylpiperidin-1-yl)propyl]urea
CID 111630554
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582
(2S)-2-amino-4-methyl-N-[4-(3-methylpiperidin-1-yl)butyl]pentanamide
CID 119852727
1-cyclopropyl-3-(3-piperidin-1-ylpropyl)urea
CID 55457976
2,2-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]propanamide
CID 94119599
N',3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]piperidine-1-carboximidamide
CID 111143864
methyl N-[4-[4-(3-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]carbamate
CID 87007007
(2S)-2-amino-3,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)butyl]butanamide;dihydrochloride
CID 119852698
(2S)-2-amino-4-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]pentanamide
CID 126505031
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 110911703
N-ethyl-4-(3-methylpiperidin-1-yl)butan-1-amine
CID 62437965

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea (CID 86998859) is 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea is CC1CCCN(CCCCNC(=O)NC2CCCC2)C1.
What is the InChIKey of 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
The InChIKey is IWQHTTYWQZVOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-14-7-6-12-19(13-14)11-5-4-10-17-16(20)18-15-8-2-3-9-15/h14-15H,2-13H2,1H3,(H2,17,18,20).
What are the key properties of 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea has a molecular weight of 281.44 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 86998859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).