[2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride

C16H26ClN3O — CID 162332633

IUPAC[2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride
SMILESCl.NC(=O)Nc1ccccc1CNCCC1CCCCC1
InChIInChI=1S/C16H25N3O.ClH/c17-16(20)19-15-9-5-4-8-14(15)12-18-11-10-13-6-2-1-3-7-13;/h4-5,8-9,13,18H,1-3,6-7,10-12H2,(H3,17,19,20);1H
InChIKeySBHKSAPBOTWANQ-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.66
Rot. Bonds6

About [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride

[2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride (PubChem CID 162332633) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name[2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride
PubChem CID162332633
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name[2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride
SMILESCl.NC(=O)Nc1ccccc1CNCCC1CCCCC1
InChIInChI=1S/C16H25N3O.ClH/c17-16(20)19-15-9-5-4-8-14(15)12-18-11-10-13-6-2-1-3-7-13;/h4-5,8-9,13,18H,1-3,6-7,10-12H2,(H3,17,19,20);1H
InChIKeySBHKSAPBOTWANQ-UHFFFAOYSA-N
XLogP3.66
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-cyclopentyl-N-[2-(methylaminomethyl)phenyl]propanamide;hydrochloride
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1-(2-cyclohexylethyl)-3-(2-hydroxyphenyl)urea
CID 108888519
N-[(2-chlorophenyl)methyl]-2-cyclobutylethanamine
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2-(2-cyclohexylethylamino)-N-(2-fluorophenyl)acetamide
CID 60921066
N-(2-bromophenyl)-2-(2-cyclohexylethylamino)acetamide
CID 60921067
2-[(cyclohexylmethylamino)methyl]benzamide
CID 43371551
3-cyclopentyl-N-[2-(ethylaminomethyl)phenyl]-2-methylpropanamide
CID 119439505
3-cyclopentyl-N-[2-(hydroxymethyl)phenyl]propanamide
CID 60653813
2-[(2-cyclopentylethylamino)methyl]-6-methylphenol
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CID 58276415

Frequently Asked Questions

What is the IUPAC name of [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride?
The IUPAC name of [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride (CID 162332633) is [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride.
What is the SMILES notation for [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride?
The canonical SMILES for [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride is Cl.NC(=O)Nc1ccccc1CNCCC1CCCCC1.
What is the InChIKey of [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride?
The InChIKey is SBHKSAPBOTWANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.ClH/c17-16(20)19-15-9-5-4-8-14(15)12-18-11-10-13-6-2-1-3-7-13;/h4-5,8-9,13,18H,1-3,6-7,10-12H2,(H3,17,19,20);1H.
What are the key properties of [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride?
[2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride has a molecular weight of 311.86 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-cyclohexylethylamino)methyl]phenyl]urea;hydrochloride is sourced from PubChem (CID 162332633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).