N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide

C21H22BrClN6O2 — CID 91556015

IUPACN-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
SMILESC=CCN(CC=C)c1cc(NC(C)=O)c(-n2nc3c(Br)cc(N)c(Cl)c3n2)cc1OC
InChIInChI=1S/C21H22BrClN6O2/c1-5-7-28(8-6-2)17-10-15(25-12(3)30)16(11-18(17)31-4)29-26-20-13(22)9-14(24)19(23)21(20)27-29/h5-6,9-11H,1-2,7-8,24H2,3-4H3,(H,25,30)
InChIKeyZLGPTNBRKWCBIG-UHFFFAOYSA-N
MW505.80 g/mol
LogP4.56
Rot. Bonds8

About N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide

N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide (PubChem CID 91556015) has the molecular formula C21H22BrClN6O2 and a molecular weight of 505.80 g/mol. Its IUPAC name is N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
PubChem CID91556015
Molecular FormulaC21H22BrClN6O2
Molecular Weight505.80 g/mol
Exact Mass504.07
IUPAC NameN-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
SMILESC=CCN(CC=C)c1cc(NC(C)=O)c(-n2nc3c(Br)cc(N)c(Cl)c3n2)cc1OC
InChIInChI=1S/C21H22BrClN6O2/c1-5-7-28(8-6-2)17-10-15(25-12(3)30)16(11-18(17)31-4)29-26-20-13(22)9-14(24)19(23)21(20)27-29/h5-6,9-11H,1-2,7-8,24H2,3-4H3,(H,25,30)
InChIKeyZLGPTNBRKWCBIG-UHFFFAOYSA-N
XLogP4.56
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.80
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide (CID 91556015) is N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide is C=CCN(CC=C)c1cc(NC(C)=O)c(-n2nc3c(Br)cc(N)c(Cl)c3n2)cc1OC.
What is the InChIKey of N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide?
The InChIKey is ZLGPTNBRKWCBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClN6O2/c1-5-7-28(8-6-2)17-10-15(25-12(3)30)16(11-18(17)31-4)29-26-20-13(22)9-14(24)19(23)21(20)27-29/h5-6,9-11H,1-2,7-8,24H2,3-4H3,(H,25,30).
What are the key properties of N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide?
N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide has a molecular weight of 505.80 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-amino-7-bromo-4-chlorobenzotriazol-2-yl)-5-[bis(prop-2-enyl)amino]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 91556015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).