N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide

C21H32BrNO2 — CID 82259227

IUPACN-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2ccc(CCBr)cc2OCC)CC1
InChIInChI=1S/C21H32BrNO2/c1-3-5-6-16-7-10-18(11-8-16)21(24)23-19-12-9-17(13-14-22)15-20(19)25-4-2/h9,12,15-16,18H,3-8,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyRUPKBJWQEBTPJT-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.96
Rot. Bonds9

About N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide

N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide (PubChem CID 82259227) has the molecular formula C21H32BrNO2 and a molecular weight of 410.40 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide
PubChem CID82259227
Molecular FormulaC21H32BrNO2
Molecular Weight410.40 g/mol
Exact Mass409.16
IUPAC NameN-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)Nc2ccc(CCBr)cc2OCC)CC1
InChIInChI=1S/C21H32BrNO2/c1-3-5-6-16-7-10-18(11-8-16)21(24)23-19-12-9-17(13-14-22)15-20(19)25-4-2/h9,12,15-16,18H,3-8,10-11,13-14H2,1-2H3,(H,23,24)
InChIKeyRUPKBJWQEBTPJT-UHFFFAOYSA-N
XLogP5.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.96
H-Bond Donors ≤ 51
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-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide (CID 82259227) is N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)Nc2ccc(CCBr)cc2OCC)CC1.
What is the InChIKey of N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide?
The InChIKey is RUPKBJWQEBTPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrNO2/c1-3-5-6-16-7-10-18(11-8-16)21(24)23-19-12-9-17(13-14-22)15-20(19)25-4-2/h9,12,15-16,18H,3-8,10-11,13-14H2,1-2H3,(H,23,24).
What are the key properties of N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide?
N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide has a molecular weight of 410.40 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)-2-ethoxyphenyl]-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 82259227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).