1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride

C20H39ClN4O2 — CID 119436068

IUPAC1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCCCNC(=O)NC1CCCCC1.Cl
InChIInChI=1S/C20H38N4O2.ClH/c1-16(21)18-12-7-9-15-24(18)19(25)13-6-3-8-14-22-20(26)23-17-10-4-2-5-11-17;/h16-18H,2-15,21H2,1H3,(H2,22,23,26);1H
InChIKeyADIQZZNDPOCXQL-UHFFFAOYSA-N
MW403.01 g/mol
LogP3.33
Rot. Bonds8

About 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride

1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride (PubChem CID 119436068) has the molecular formula C20H39ClN4O2 and a molecular weight of 403.01 g/mol. Its IUPAC name is 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride.

Molecular Properties

Compound Name1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
PubChem CID119436068
Molecular FormulaC20H39ClN4O2
Molecular Weight403.01 g/mol
Exact Mass402.28
IUPAC Name1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
SMILESCC(N)C1CCCCN1C(=O)CCCCCNC(=O)NC1CCCCC1.Cl
InChIInChI=1S/C20H38N4O2.ClH/c1-16(21)18-12-7-9-15-24(18)19(25)13-6-3-8-14-22-20(26)23-17-10-4-2-5-11-17;/h16-18H,2-15,21H2,1H3,(H2,22,23,26);1H
InChIKeyADIQZZNDPOCXQL-UHFFFAOYSA-N
XLogP3.33
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.01
LogP ≤ 53.33
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-[6-[2-(aminomethyl)pyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea
CID 119632716
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide
CID 119435923
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 119365421
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-cyclohexyl-3-(5-piperidin-1-ylpentyl)urea
CID 110446919
1-[6-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride
CID 120804646
6-(cyclooctylcarbamoylamino)hexanoic acid
CID 61181259
1-cyclohexyl-3-[4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]urea
CID 55931291
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119435582

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
The IUPAC name of 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride (CID 119436068) is 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride.
What is the SMILES notation for 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
The canonical SMILES for 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride is CC(N)C1CCCCN1C(=O)CCCCCNC(=O)NC1CCCCC1.Cl.
What is the InChIKey of 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
The InChIKey is ADIQZZNDPOCXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O2.ClH/c1-16(21)18-12-7-9-15-24(18)19(25)13-6-3-8-14-22-20(26)23-17-10-4-2-5-11-17;/h16-18H,2-15,21H2,1H3,(H2,22,23,26);1H.
What are the key properties of 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride?
1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride has a molecular weight of 403.01 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(1-aminoethyl)piperidin-1-yl]-6-oxohexyl]-3-cyclohexylurea;hydrochloride is sourced from PubChem (CID 119436068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).