N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide

C21H23ClN6O2 — CID 60557574

IUPACN-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide
SMILESCCn1nnc2cc(C(=O)N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C21H23ClN6O2/c1-3-28-19-7-5-15(12-18(19)24-25-28)20(29)26-8-10-27(11-9-26)21(30)23-16-6-4-14(2)17(22)13-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,30)
InChIKeySFFPIVHUMXBRHM-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.40
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide (PubChem CID 60557574) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide
PubChem CID60557574
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC NameN-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide
SMILESCCn1nnc2cc(C(=O)N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)ccc21
InChIInChI=1S/C21H23ClN6O2/c1-3-28-19-7-5-15(12-18(19)24-25-28)20(29)26-8-10-27(11-9-26)21(30)23-16-6-4-14(2)17(22)13-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,30)
InChIKeySFFPIVHUMXBRHM-UHFFFAOYSA-N
XLogP3.40
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 38387818
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 30855256
4-(3-bromoquinoline-6-carbonyl)-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 166336613
(1-ethylbenzotriazol-5-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60958042
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
N-(4-amino-3,5-dichlorophenyl)-1-ethylbenzotriazole-5-carboxamide
CID 47014537
1-[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 30806885
(1-ethylbenzotriazol-5-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 9496380
1-(4-bromo-3-methylphenyl)-3-[2-[5-(pyrrolidine-1-carbonyl)benzotriazol-1-yl]ethyl]urea
CID 53120969
(1-ethylbenzotriazol-5-yl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849984
(1-ethylbenzotriazol-5-yl)-(3-methylpiperidin-1-yl)methanone
CID 18105296
(1-ethylbenzotriazol-5-yl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900282

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide (CID 60557574) is N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide is CCn1nnc2cc(C(=O)N3CCN(C(=O)Nc4ccc(C)c(Cl)c4)CC3)ccc21.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide?
The InChIKey is SFFPIVHUMXBRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-3-28-19-7-5-15(12-18(19)24-25-28)20(29)26-8-10-27(11-9-26)21(30)23-16-6-4-14(2)17(22)13-16/h4-7,12-13H,3,8-11H2,1-2H3,(H,23,30).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide has a molecular weight of 426.91 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-(1-ethylbenzotriazole-5-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 60557574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).