N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

C29H39IN4O4 — CID 169247933

IUPACN-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCCCCCCCI)cc(C(C)(C)C)c3)c2C)c1
InChIInChI=1S/C29H39IN4O4/c1-20-27(32-33-34(20)25-19-23(36-5)12-13-26(25)37-6)28(35)31-22-16-21(29(2,3)4)17-24(18-22)38-15-11-9-7-8-10-14-30/h12-13,16-19H,7-11,14-15H2,1-6H3,(H,31,35)
InChIKeyIYQFZOSQZUREEN-UHFFFAOYSA-N
MW634.56 g/mol
LogP6.91
Rot. Bonds13

About N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide

N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169247933) has the molecular formula C29H39IN4O4 and a molecular weight of 634.56 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169247933
Molecular FormulaC29H39IN4O4
Molecular Weight634.56 g/mol
Exact Mass634.20
IUPAC NameN-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCCCCCCCI)cc(C(C)(C)C)c3)c2C)c1
InChIInChI=1S/C29H39IN4O4/c1-20-27(32-33-34(20)25-19-23(36-5)12-13-26(25)37-6)28(35)31-22-16-21(29(2,3)4)17-24(18-22)38-15-11-9-7-8-10-14-30/h12-13,16-19H,7-11,14-15H2,1-6H3,(H,31,35)
InChIKeyIYQFZOSQZUREEN-UHFFFAOYSA-N
XLogP6.91
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.56
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
2-[3-tert-butyl-5-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenoxy]acetic acid
CID 169248247
N-[3-tert-butyl-5-(methylamino)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248314
N-(3-tert-butylbenzene-5-id-1-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide;rhenium
CID 169257289
N-[5-tert-butyl-2-(3-methylbutoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247972
[4-tert-butyl-2-[[1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl] 1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylate
CID 169247962
N-[5-tert-butyl-2-(4-methylpentan-2-yloxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 177261399
N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248350
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
N-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247970
N-(3-tert-butyl-4-hydroxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 169248124
N-(6,11-dihydro-5H-benzo[b][1]benzazepin-2-yl)-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248299

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169247933) is N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OCCCCCCCI)cc(C(C)(C)C)c3)c2C)c1.
What is the InChIKey of N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is IYQFZOSQZUREEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39IN4O4/c1-20-27(32-33-34(20)25-19-23(36-5)12-13-26(25)37-6)28(35)31-22-16-21(29(2,3)4)17-24(18-22)38-15-11-9-7-8-10-14-30/h12-13,16-19H,7-11,14-15H2,1-6H3,(H,31,35).
What are the key properties of N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 634.56 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169247933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).