N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide

C16H28ClNO — CID 113273901

IUPACN-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide
SMILESO=C(NCC1CCCCC1CCl)C1CCCCCC1
InChIInChI=1S/C16H28ClNO/c17-11-14-9-5-6-10-15(14)12-18-16(19)13-7-3-1-2-4-8-13/h13-15H,1-12H2,(H,18,19)
InChIKeyHHFPEJIAVPIIEA-UHFFFAOYSA-N
MW285.86 g/mol
LogP4.12
Rot. Bonds4

About N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide

N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide (PubChem CID 113273901) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide.

Molecular Properties

Compound NameN-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide
PubChem CID113273901
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC NameN-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide
SMILESO=C(NCC1CCCCC1CCl)C1CCCCCC1
InChIInChI=1S/C16H28ClNO/c17-11-14-9-5-6-10-15(14)12-18-16(19)13-7-3-1-2-4-8-13/h13-15H,1-12H2,(H,18,19)
InChIKeyHHFPEJIAVPIIEA-UHFFFAOYSA-N
XLogP4.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorocyclohexyl)methyl]cyclopentanecarboxamide
CID 114301412
4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 114306766
N-[(2-hydroxycyclohexyl)methyl]cyclopentanecarboxamide
CID 64928899
N-[[2-(chloromethyl)cyclopentyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 114306831
N-[[2-(chloromethyl)cyclopentyl]methyl]-5-methyloxolane-3-carboxamide
CID 114823255
N-[2-(chloromethyl)cyclopentyl]cycloheptanecarboxamide
CID 106366097
N-[[2-(chloromethyl)cyclohexyl]methyl]-2,2-dimethylpropanamide
CID 114306969
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]cyclohexanecarboxamide
CID 71277091
N-[[4-[(cyclopentanecarbonylamino)methyl]cyclohexyl]methyl]cyclopentanecarboxamide
CID 125471839
N-[[2-(chloromethyl)cyclopentyl]methyl]propanamide
CID 114306626
N-[2-(chloromethyl)cyclohexyl]cyclobutanecarboxamide
CID 106366933
N-[[2-(chloromethyl)cyclohexyl]methyl]-2-ethylbutanamide
CID 114307011

Frequently Asked Questions

What is the IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide?
The IUPAC name of N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide (CID 113273901) is N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide.
What is the SMILES notation for N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide?
The canonical SMILES for N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide is O=C(NCC1CCCCC1CCl)C1CCCCCC1.
What is the InChIKey of N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide?
The InChIKey is HHFPEJIAVPIIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO/c17-11-14-9-5-6-10-15(14)12-18-16(19)13-7-3-1-2-4-8-13/h13-15H,1-12H2,(H,18,19).
What are the key properties of N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide?
N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide has a molecular weight of 285.86 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide is sourced from PubChem (CID 113273901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).