N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide

C20H21BrN4O — CID 60552016

IUPACN-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCC3(c4cccc(Br)c4)CCC3)ccc21
InChIInChI=1S/C20H21BrN4O/c1-2-25-18-8-7-14(11-17(18)23-24-25)19(26)22-13-20(9-4-10-20)15-5-3-6-16(21)12-15/h3,5-8,11-12H,2,4,9-10,13H2,1H3,(H,22,26)
InChIKeyMABZCWHFGORQTR-UHFFFAOYSA-N
MW413.32 g/mol
LogP4.07
Rot. Bonds5

About N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide

N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide (PubChem CID 60552016) has the molecular formula C20H21BrN4O and a molecular weight of 413.32 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide
PubChem CID60552016
Molecular FormulaC20H21BrN4O
Molecular Weight413.32 g/mol
Exact Mass412.09
IUPAC NameN-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCC3(c4cccc(Br)c4)CCC3)ccc21
InChIInChI=1S/C20H21BrN4O/c1-2-25-18-8-7-14(11-17(18)23-24-25)19(26)22-13-20(9-4-10-20)15-5-3-6-16(21)12-15/h3,5-8,11-12H,2,4,9-10,13H2,1H3,(H,22,26)
InChIKeyMABZCWHFGORQTR-UHFFFAOYSA-N
XLogP4.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[1-(3-bromophenyl)cyclobutyl]methyl]benzamide
CID 119744824
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-(3-ethyl-2-hydroxypentyl)benzotriazole-5-carboxamide
CID 111115972
4-(aminomethyl)-N-[[1-(3-bromophenyl)cyclopropyl]methyl]benzamide;hydrochloride
CID 119325125
5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685220
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3,4-diethoxybenzamide
CID 60524869
1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 39982088

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide (CID 60552016) is N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCC3(c4cccc(Br)c4)CCC3)ccc21.
What is the InChIKey of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is MABZCWHFGORQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O/c1-2-25-18-8-7-14(11-17(18)23-24-25)19(26)22-13-20(9-4-10-20)15-5-3-6-16(21)12-15/h3,5-8,11-12H,2,4,9-10,13H2,1H3,(H,22,26).
What are the key properties of N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide?
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 413.32 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)cyclobutyl]methyl]-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 60552016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).