3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide

C29H40BrN5O3 — CID 54359123

IUPAC3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCn2cnnn2)c(-c2cccc(OC)c2)c1
InChIInChI=1S/C29H40BrN5O3/c1-3-4-5-6-7-8-9-10-11-12-16-31-29(36)24-20-26(23-14-13-15-25(19-23)37-2)28(27(30)21-24)38-18-17-35-22-32-33-34-35/h13-15,19-22H,3-12,16-18H2,1-2H3,(H,31,36)
InChIKeyULFLUZKPLSHFCC-UHFFFAOYSA-N
MW586.58 g/mol
LogP6.84
Rot. Bonds18

About 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide

3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide (PubChem CID 54359123) has the molecular formula C29H40BrN5O3 and a molecular weight of 586.58 g/mol. Its IUPAC name is 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide.

Molecular Properties

Compound Name3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide
PubChem CID54359123
Molecular FormulaC29H40BrN5O3
Molecular Weight586.58 g/mol
Exact Mass585.23
IUPAC Name3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCn2cnnn2)c(-c2cccc(OC)c2)c1
InChIInChI=1S/C29H40BrN5O3/c1-3-4-5-6-7-8-9-10-11-12-16-31-29(36)24-20-26(23-14-13-15-25(19-23)37-2)28(27(30)21-24)38-18-17-35-22-32-33-34-35/h13-15,19-22H,3-12,16-18H2,1-2H3,(H,31,36)
InChIKeyULFLUZKPLSHFCC-UHFFFAOYSA-N
XLogP6.84
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.58
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide?
The IUPAC name of 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide (CID 54359123) is 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide.
What is the SMILES notation for 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide?
The canonical SMILES for 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide is CCCCCCCCCCCCNC(=O)c1cc(Br)c(OCCn2cnnn2)c(-c2cccc(OC)c2)c1.
What is the InChIKey of 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide?
The InChIKey is ULFLUZKPLSHFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40BrN5O3/c1-3-4-5-6-7-8-9-10-11-12-16-31-29(36)24-20-26(23-14-13-15-25(19-23)37-2)28(27(30)21-24)38-18-17-35-22-32-33-34-35/h13-15,19-22H,3-12,16-18H2,1-2H3,(H,31,36).
What are the key properties of 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide?
3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide has a molecular weight of 586.58 g/mol, XLogP of 6.84, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-dodecyl-5-(3-methoxyphenyl)-4-[2-(tetrazol-1-yl)ethoxy]benzamide is sourced from PubChem (CID 54359123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).