N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide

C12H22ClNO2 — CID 63397958

IUPACN-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide
SMILESCOCC(Cl)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C12H22ClNO2/c1-14(8-11(13)9-16-2)12(15)10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3
InChIKeyFYTTWSFZPRXAGU-UHFFFAOYSA-N
MW247.77 g/mol
LogP2.28
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide

N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide (PubChem CID 63397958) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide
PubChem CID63397958
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide
SMILESCOCC(Cl)CN(C)C(=O)C1CCCCC1
InChIInChI=1S/C12H22ClNO2/c1-14(8-11(13)9-16-2)12(15)10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3
InChIKeyFYTTWSFZPRXAGU-UHFFFAOYSA-N
XLogP2.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide (CID 63397958) is N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide is COCC(Cl)CN(C)C(=O)C1CCCCC1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide?
The InChIKey is FYTTWSFZPRXAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-14(8-11(13)9-16-2)12(15)10-6-4-3-5-7-10/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide?
N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide has a molecular weight of 247.77 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methylcyclohexanecarboxamide is sourced from PubChem (CID 63397958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).