2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide

C22H30ClN5O2 — CID 86883249

IUPAC2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide
SMILESCN(Cc1cnn(C)c1)C(=O)CNc1ccc(C(=O)N(C)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C22H30ClN5O2/c1-26(14-16-12-25-27(2)15-16)21(29)13-24-17-9-10-19(20(23)11-17)22(30)28(3)18-7-5-4-6-8-18/h9-12,15,18,24H,4-8,13-14H2,1-3H3
InChIKeyAUIGWKHSTOHSEP-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.55
Rot. Bonds7

About 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide

2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide (PubChem CID 86883249) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide
PubChem CID86883249
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC Name2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide
SMILESCN(Cc1cnn(C)c1)C(=O)CNc1ccc(C(=O)N(C)C2CCCCC2)c(Cl)c1
InChIInChI=1S/C22H30ClN5O2/c1-26(14-16-12-25-27(2)15-16)21(29)13-24-17-9-10-19(20(23)11-17)22(30)28(3)18-7-5-4-6-8-18/h9-12,15,18,24H,4-8,13-14H2,1-3H3
InChIKeyAUIGWKHSTOHSEP-UHFFFAOYSA-N
XLogP3.55
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide (CID 86883249) is 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide is CN(Cc1cnn(C)c1)C(=O)CNc1ccc(C(=O)N(C)C2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide?
The InChIKey is AUIGWKHSTOHSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-26(14-16-12-25-27(2)15-16)21(29)13-24-17-9-10-19(20(23)11-17)22(30)28(3)18-7-5-4-6-8-18/h9-12,15,18,24H,4-8,13-14H2,1-3H3.
What are the key properties of 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide?
2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide has a molecular weight of 431.97 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-N-methyl-4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-2-oxoethyl]amino]benzamide is sourced from PubChem (CID 86883249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).