N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide

C21H39ClN2O4 — CID 139476083

IUPACN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide
SMILESCC(C)C(=O)NC1CCC(C(=O)NCCOCCOCCCCCCCl)CC1
InChIInChI=1S/C21H39ClN2O4/c1-17(2)20(25)24-19-9-7-18(8-10-19)21(26)23-12-14-28-16-15-27-13-6-4-3-5-11-22/h17-19H,3-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZKWQETQAXMCNDY-UHFFFAOYSA-N
MW419.01 g/mol
LogP3.27
Rot. Bonds15

About N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide

N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide (PubChem CID 139476083) has the molecular formula C21H39ClN2O4 and a molecular weight of 419.01 g/mol. Its IUPAC name is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide
PubChem CID139476083
Molecular FormulaC21H39ClN2O4
Molecular Weight419.01 g/mol
Exact Mass418.26
IUPAC NameN-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide
SMILESCC(C)C(=O)NC1CCC(C(=O)NCCOCCOCCCCCCCl)CC1
InChIInChI=1S/C21H39ClN2O4/c1-17(2)20(25)24-19-9-7-18(8-10-19)21(26)23-12-14-28-16-15-27-13-6-4-3-5-11-22/h17-19H,3-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyZKWQETQAXMCNDY-UHFFFAOYSA-N
XLogP3.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.01
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
CID 177357226
2-methyl-N-[2-[2-[3-[[4-(2-methylpropanoyl)cyclohexyl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
CID 169158396
N-[2-(2-chloroethoxy)ethyl]-2-methylpropanamide
CID 114297620
N-[3-(2-chloroethoxy)propyl]-4-methylcyclohexane-1-carboxamide
CID 106307018
2-methyl-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]propanamide
CID 138727288
N-[2-[2-[2-(cyclopentylamino)ethoxy]ethoxy]ethyl]cyclopentanecarboxamide
CID 166816681
ethane;N-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylcyclohexane-1-carboxamide
CID 177357452
tert-butyl N-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170540588
2-methyl-N-[4-(2-methylpropanoylamino)cyclohexyl]propanamide
CID 5083762
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-2-(dimethylamino)acetamide
CID 170368379
N-cyclopropyl-2-[4-(2-methoxyethoxy)butylamino]propanamide
CID 113248240
ethane;4-[3-(2-ethoxyethoxy)propanoylamino]-N-(3-methyl-2-oxobutyl)cyclohexane-1-carboxamide
CID 177357306

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide (CID 139476083) is N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide is CC(C)C(=O)NC1CCC(C(=O)NCCOCCOCCCCCCCl)CC1.
What is the InChIKey of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide?
The InChIKey is ZKWQETQAXMCNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39ClN2O4/c1-17(2)20(25)24-19-9-7-18(8-10-19)21(26)23-12-14-28-16-15-27-13-6-4-3-5-11-22/h17-19H,3-16H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide?
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide has a molecular weight of 419.01 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(2-methylpropanoylamino)cyclohexane-1-carboxamide is sourced from PubChem (CID 139476083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).