cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

C17H24BrNO3 — CID 100706082

IUPACcis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc(OCCBr)cc2)CCC[C@H](C)C1
InChIInChI=1S/C17H24BrNO3/c1-13-4-3-9-17(12-13,21-2)16(20)19-14-5-7-15(8-6-14)22-11-10-18/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20)/t13-,17-/m0/s1
InChIKeyYEXIDDHSTKHEFH-GUYCJALGSA-N
MW370.29 g/mol
LogP3.99
Rot. Bonds6

About cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide

cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (PubChem CID 100706082) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
PubChem CID100706082
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Namecis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc(OCCBr)cc2)CCC[C@H](C)C1
InChIInChI=1S/C17H24BrNO3/c1-13-4-3-9-17(12-13,21-2)16(20)19-14-5-7-15(8-6-14)22-11-10-18/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20)/t13-,17-/m0/s1
InChIKeyYEXIDDHSTKHEFH-GUYCJALGSA-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

cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706109
N-[4-(2-bromoethoxy)phenyl]-1-methoxy-4-methylcyclohexane-1-carboxamide
CID 100707995
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 133246150
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100706271
cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100706654
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
CID 125060712
cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327
cis-(1R,3R)-N-(4-cyclopentyloxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100705713
cis-(1S,3S)-1-methoxy-3-methyl-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100705982
cis-(1S,3S)-1-ethoxy-N-(4-ethoxyphenyl)-3-methylcyclohexane-1-carboxamide
CID 100731776
N-[4-[2-(diethylamino)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246817

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide (CID 100706082) is cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is CO[C@@]1(C(=O)Nc2ccc(OCCBr)cc2)CCC[C@H](C)C1.
What is the InChIKey of cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
The InChIKey is YEXIDDHSTKHEFH-GUYCJALGSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-13-4-3-9-17(12-13,21-2)16(20)19-14-5-7-15(8-6-14)22-11-10-18/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20)/t13-,17-/m0/s1.
What are the key properties of cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide?
cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-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 cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 100706082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).