N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide

C18H24Cl2N2O — CID 88782199

IUPACN-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide
SMILESC=CCCN[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N2O/c1-3-4-11-21-16-7-5-6-8-17(16)22(2)18(23)13-9-10-14(19)15(20)12-13/h3,9-10,12,16-17,21H,1,4-8,11H2,2H3/t16-,17-/m1/s1
InChIKeyCJNCKTSYCOMRCH-IAGOWNOFSA-N
MW355.31 g/mol
LogP4.54
Rot. Bonds6

About N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide

N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide (PubChem CID 88782199) has the molecular formula C18H24Cl2N2O and a molecular weight of 355.31 g/mol. Its IUPAC name is N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide
PubChem CID88782199
Molecular FormulaC18H24Cl2N2O
Molecular Weight355.31 g/mol
Exact Mass354.13
IUPAC NameN-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide
SMILESC=CCCN[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N2O/c1-3-4-11-21-16-7-5-6-8-17(16)22(2)18(23)13-9-10-14(19)15(20)12-13/h3,9-10,12,16-17,21H,1,4-8,11H2,2H3/t16-,17-/m1/s1
InChIKeyCJNCKTSYCOMRCH-IAGOWNOFSA-N
XLogP4.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminocyclohexyl)-3,4-dichloro-N-methylbenzamide
CID 54195832
3,4-dichloro-N-[2-(3-hydroxypyrrolidin-1-yl)cyclohexyl]-N-methylbenzamide
CID 23349811
3-amino-4-chloro-N-(2-hydroxycyclohexyl)-N-methylbenzamide
CID 102631175
3,4-dichloro-N-[2-(dimethylamino)cyclohexyl]-N-propan-2-ylbenzamide
CID 154562211
3-chloro-4-ethoxy-N-[(1S,2S)-2-hydroxycyclohexyl]-N-methylbenzamide
CID 95875729
N-[2-(aminomethyl)cyclohexyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 82880142
3,4-dichloro-N-[2-[furan-2-ylmethyl(methyl)amino]cyclohexyl]benzamide
CID 23349703
3,4-dichloro-N-[(1R,2R)-2-[furan-2-ylmethyl(methyl)amino]cyclohexyl]benzamide
CID 22807733
N-[2-[acetyl(cycloheptyl)amino]ethyl]-3,4-dichlorobenzamide
CID 113056706
3,4-dichloro-N-[(1R,2R)-2-[methyl(2-phenylethyl)amino]cyclohexyl]benzamide
CID 54000484
3,4-dichloro-N-[7-(2,5-dihydropyrrol-1-yl)-1,4-dioxaspiro[4.4]nonan-8-yl]-N-methylbenzamide
CID 23315575
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide?
The IUPAC name of N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide (CID 88782199) is N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide.
What is the SMILES notation for N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide?
The canonical SMILES for N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide is C=CCCN[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide?
The InChIKey is CJNCKTSYCOMRCH-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H24Cl2N2O/c1-3-4-11-21-16-7-5-6-8-17(16)22(2)18(23)13-9-10-14(19)15(20)12-13/h3,9-10,12,16-17,21H,1,4-8,11H2,2H3/t16-,17-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide?
N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide has a molecular weight of 355.31 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(but-3-enylamino)cyclohexyl]-3,4-dichloro-N-methylbenzamide is sourced from PubChem (CID 88782199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).