N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide

C18H17Cl2N5O2 — CID 9363279

IUPACN-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H17Cl2N5O2/c1-2-7-25(10-17(26)21-15-9-12(19)4-5-13(15)20)18(27)11-3-6-14-16(8-11)23-24-22-14/h3-6,8-9H,2,7,10H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyZJPCACPQLNWHQQ-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.76
Rot. Bonds6

About N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide

N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide (PubChem CID 9363279) has the molecular formula C18H17Cl2N5O2 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide
PubChem CID9363279
Molecular FormulaC18H17Cl2N5O2
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC NameN-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide
SMILESCCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H17Cl2N5O2/c1-2-7-25(10-17(26)21-15-9-12(19)4-5-13(15)20)18(27)11-3-6-14-16(8-11)23-24-22-14/h3-6,8-9H,2,7,10H2,1H3,(H,21,26)(H,22,23,24)
InChIKeyZJPCACPQLNWHQQ-UHFFFAOYSA-N
XLogP3.76
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide (CID 9363279) is N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide is CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
The InChIKey is ZJPCACPQLNWHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2/c1-2-7-25(10-17(26)21-15-9-12(19)4-5-13(15)20)18(27)11-3-6-14-16(8-11)23-24-22-14/h3-6,8-9H,2,7,10H2,1H3,(H,21,26)(H,22,23,24).
What are the key properties of N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide?
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide has a molecular weight of 406.27 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dichloroanilino)-2-oxoethyl]-N-propyl-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 9363279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).