N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide

C17H24BrNO3 — CID 100707995

IUPACN-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
SMILESCOC1(C(=O)Nc2ccc(OCCBr)cc2)CCC(C)CC1
InChIInChI=1S/C17H24BrNO3/c1-13-7-9-17(21-2,10-8-13)16(20)19-14-3-5-15(6-4-14)22-12-11-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)
InChIKeyCFJCYANDJCPUJY-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.99
Rot. Bonds6

About N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide

N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide (PubChem CID 100707995) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
PubChem CID100707995
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC NameN-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
SMILESCOC1(C(=O)Nc2ccc(OCCBr)cc2)CCC(C)CC1
InChIInChI=1S/C17H24BrNO3/c1-13-7-9-17(21-2,10-8-13)16(20)19-14-3-5-15(6-4-14)22-12-11-18/h3-6,13H,7-12H2,1-2H3,(H,19,20)
InChIKeyCFJCYANDJCPUJY-UHFFFAOYSA-N
XLogP3.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-4-methylcyclohexane-1-carboxamide
CID 100708275
cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706082
1-methoxy-4-methyl-N-(4-phenylmethoxyphenyl)cyclohexane-1-carboxamide
CID 100707919
N-[4-[(2R)-butan-2-yl]oxyphenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100707870
cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928
N-(4-butoxyphenyl)-1-methoxycyclohexane-1-carboxamide
CID 100703561
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-methoxycyclopentane-1-carboxamide
CID 133246116
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706109
1-ethoxy-4-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100734194
1-methoxy-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100703803
N-[4-(cyclohexylmethoxy)phenyl]-4-methoxypiperidine-4-carboxamide
CID 119763434
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100716765

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide (CID 100707995) is N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide is COC1(C(=O)Nc2ccc(OCCBr)cc2)CCC(C)CC1.
What is the InChIKey of N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
The InChIKey is CFJCYANDJCPUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-13-7-9-17(21-2,10-8-13)16(20)19-14-3-5-15(6-4-14)22-12-11-18/h3-6,13H,7-12H2,1-2H3,(H,19,20).
What are the key properties of N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide?
N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide has a molecular weight of 370.29 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100707995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).