4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide

C18H32ClNO — CID 114306766

IUPAC4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NCC2CCCC2CCl)CC1
InChIInChI=1S/C18H32ClNO/c1-18(2,3)16-9-7-13(8-10-16)17(21)20-12-15-6-4-5-14(15)11-19/h13-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyQCVMPQYWOQVSFF-UHFFFAOYSA-N
MW313.91 g/mol
LogP4.61
Rot. Bonds4

About 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide

4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide (PubChem CID 114306766) has the molecular formula C18H32ClNO and a molecular weight of 313.91 g/mol. Its IUPAC name is 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide
PubChem CID114306766
Molecular FormulaC18H32ClNO
Molecular Weight313.91 g/mol
Exact Mass313.22
IUPAC Name4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)C1CCC(C(=O)NCC2CCCC2CCl)CC1
InChIInChI=1S/C18H32ClNO/c1-18(2,3)16-9-7-13(8-10-16)17(21)20-12-15-6-4-5-14(15)11-19/h13-16H,4-12H2,1-3H3,(H,20,21)
InChIKeyQCVMPQYWOQVSFF-UHFFFAOYSA-N
XLogP4.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.91
LogP ≤ 54.61
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-bromocyclopentyl)methyl]-4-tert-butylcyclohexane-1-carboxamide
CID 114313834
N-[[2-(chloromethyl)cyclohexyl]methyl]cycloheptanecarboxamide
CID 113273901
N-[[2-(chloromethyl)cyclopentyl]methyl]propanamide
CID 114306626
N-[[2-(chloromethyl)cyclopentyl]methyl]-5-methyloxolane-3-carboxamide
CID 114823255
N-[[2-(chloromethyl)cyclohexyl]methyl]-2,2-dimethylpropanamide
CID 114306969
N-[[2-(chloromethyl)cyclopentyl]methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 114306831
4-tert-butyl-N-(3-chloro-2-methylpropyl)cyclohexane-1-carboxamide
CID 114302699
N-[(3-aminocyclopentyl)methyl]-4-tert-butylcyclohexane-1-carboxamide
CID 106121672
4-tert-butyl-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 62400506
N-[2-[(4-tert-butylcyclohexyl)methylamino]ethyl]cyclopropanecarboxamide
CID 115647673
N-(cyclobutylmethyl)cyclopropanecarboxamide
CID 60757387
N-[(2-bromocyclopentyl)methyl]cyclopropanecarboxamide
CID 114313732

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide (CID 114306766) is 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide is CC(C)(C)C1CCC(C(=O)NCC2CCCC2CCl)CC1.
What is the InChIKey of 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is QCVMPQYWOQVSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32ClNO/c1-18(2,3)16-9-7-13(8-10-16)17(21)20-12-15-6-4-5-14(15)11-19/h13-16H,4-12H2,1-3H3,(H,20,21).
What are the key properties of 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide?
4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 313.91 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[2-(chloromethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 114306766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).