3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide

C18H24Cl2N2O — CID 6604727

IUPAC3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyJUBNVWGVNWIXMB-IRXDYDNUSA-N
MW355.31 g/mol
LogP4.47
Rot. Bonds3

About 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide

3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide (PubChem CID 6604727) has the molecular formula C18H24Cl2N2O and a molecular weight of 355.31 g/mol. Its IUPAC name is 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide
PubChem CID6604727
Molecular FormulaC18H24Cl2N2O
Molecular Weight355.31 g/mol
Exact Mass354.13
IUPAC Name3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide
SMILESCN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIInChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3/t16-,17-/m0/s1
InChIKeyJUBNVWGVNWIXMB-IRXDYDNUSA-N
XLogP4.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide?
The IUPAC name of 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide (CID 6604727) is 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide is CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1.
What is the InChIKey of 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide?
The InChIKey is JUBNVWGVNWIXMB-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3/t16-,17-/m0/s1.
What are the key properties of 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide?
3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide has a molecular weight of 355.31 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-methyl-N-[(1S,2S)-2-pyrrolidin-1-ylcyclohexyl]benzamide is sourced from PubChem (CID 6604727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).