[1-[(2S)-heptan-2-yl]cyclohexyl]urea

C14H28N2O — CID 143105334

IUPAC[1-[(2S)-heptan-2-yl]cyclohexyl]urea
SMILESCCCCC[C@H](C)C1(NC(N)=O)CCCCC1
InChIInChI=1S/C14H28N2O/c1-3-4-6-9-12(2)14(16-13(15)17)10-7-5-8-11-14/h12H,3-11H2,1-2H3,(H3,15,16,17)/t12-/m0/s1
InChIKeyDKIBWBMXGSWFIB-LBPRGKRZSA-N
MW240.39 g/mol
LogP3.57
Rot. Bonds6

About [1-[(2S)-heptan-2-yl]cyclohexyl]urea

[1-[(2S)-heptan-2-yl]cyclohexyl]urea (PubChem CID 143105334) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is [1-[(2S)-heptan-2-yl]cyclohexyl]urea.

Molecular Properties

Compound Name[1-[(2S)-heptan-2-yl]cyclohexyl]urea
PubChem CID143105334
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Name[1-[(2S)-heptan-2-yl]cyclohexyl]urea
SMILESCCCCC[C@H](C)C1(NC(N)=O)CCCCC1
InChIInChI=1S/C14H28N2O/c1-3-4-6-9-12(2)14(16-13(15)17)10-7-5-8-11-14/h12H,3-11H2,1-2H3,(H3,15,16,17)/t12-/m0/s1
InChIKeyDKIBWBMXGSWFIB-LBPRGKRZSA-N
XLogP3.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-di(heptan-2-yl)cyclohexane-1,2-dicarboxylic acid
CID 68777214
N-[(2R)-heptan-2-yl]-1-methylcyclopentane-1-carboxamide
CID 97027522
1-amino-N-heptan-2-ylcyclobutane-1-carboxamide
CID 81179948
1-[2-(heptan-2-ylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43578366
1-carbamothioyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80589555
1-(aminomethyl)-N-octan-2-ylcyclobutane-1-carboxamide
CID 80587125
1-(carbamoylamino)heptylurea
CID 91212304
N-(1-carbamothioylcyclohexyl)octanamide
CID 61120541
N-(1-carbamothioylcyclohexyl)heptanamide
CID 114752752
(2S)-2-amino-N-(1-methylcyclobutyl)hexanamide
CID 103950943
2-methylheptanamide;2-methylhexanamide
CID 160718848
N-[1-(aminomethyl)cyclopentyl]-2-(carbamoylamino)hexanamide;hydrochloride
CID 119565556

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-heptan-2-yl]cyclohexyl]urea?
The IUPAC name of [1-[(2S)-heptan-2-yl]cyclohexyl]urea (CID 143105334) is [1-[(2S)-heptan-2-yl]cyclohexyl]urea.
What is the SMILES notation for [1-[(2S)-heptan-2-yl]cyclohexyl]urea?
The canonical SMILES for [1-[(2S)-heptan-2-yl]cyclohexyl]urea is CCCCC[C@H](C)C1(NC(N)=O)CCCCC1.
What is the InChIKey of [1-[(2S)-heptan-2-yl]cyclohexyl]urea?
The InChIKey is DKIBWBMXGSWFIB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H28N2O/c1-3-4-6-9-12(2)14(16-13(15)17)10-7-5-8-11-14/h12H,3-11H2,1-2H3,(H3,15,16,17)/t12-/m0/s1.
What are the key properties of [1-[(2S)-heptan-2-yl]cyclohexyl]urea?
[1-[(2S)-heptan-2-yl]cyclohexyl]urea has a molecular weight of 240.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-heptan-2-yl]cyclohexyl]urea is sourced from PubChem (CID 143105334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).