2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide

C22H27ClN4O2 — CID 47042298

IUPAC2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)CCN(C(=O)Nc1ccc(C(=O)NCc2ccccn2)c(Cl)c1)C1CC1
InChIInChI=1S/C22H27ClN4O2/c1-15(2)10-12-27(18-7-8-18)22(29)26-16-6-9-19(20(23)13-16)21(28)25-14-17-5-3-4-11-24-17/h3-6,9,11,13,15,18H,7-8,10,12,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyXIXAKRPLCASALT-UHFFFAOYSA-N
MW414.94 g/mol
LogP4.71
Rot. Bonds8

About 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide

2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 47042298) has the molecular formula C22H27ClN4O2 and a molecular weight of 414.94 g/mol. Its IUPAC name is 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID47042298
Molecular FormulaC22H27ClN4O2
Molecular Weight414.94 g/mol
Exact Mass414.18
IUPAC Name2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide
SMILESCC(C)CCN(C(=O)Nc1ccc(C(=O)NCc2ccccn2)c(Cl)c1)C1CC1
InChIInChI=1S/C22H27ClN4O2/c1-15(2)10-12-27(18-7-8-18)22(29)26-16-6-9-19(20(23)13-16)21(28)25-14-17-5-3-4-11-24-17/h3-6,9,11,13,15,18H,7-8,10,12,14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyXIXAKRPLCASALT-UHFFFAOYSA-N
XLogP4.71
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide (CID 47042298) is 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide is CC(C)CCN(C(=O)Nc1ccc(C(=O)NCc2ccccn2)c(Cl)c1)C1CC1.
What is the InChIKey of 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is XIXAKRPLCASALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O2/c1-15(2)10-12-27(18-7-8-18)22(29)26-16-6-9-19(20(23)13-16)21(28)25-14-17-5-3-4-11-24-17/h3-6,9,11,13,15,18H,7-8,10,12,14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide?
2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 414.94 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[cyclopropyl(3-methylbutyl)carbamoyl]amino]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 47042298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).