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

C29H39N5O5 — CID 169248350

IUPACN-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN3CCOCC3)c2C)c1
InChIInChI=1S/C29H39N5O5/c1-20-27(31-32-34(20)24-19-22(36-5)9-11-26(24)37-6)28(35)30-23-18-21(29(2,3)4)8-10-25(23)39-15-7-12-33-13-16-38-17-14-33/h8-11,18-19H,7,12-17H2,1-6H3,(H,30,35)
InChIKeyFASMPXMQECOSMV-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.24
Rot. Bonds10

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

N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 169248350) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID169248350
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC NameN-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN3CCOCC3)c2C)c1
InChIInChI=1S/C29H39N5O5/c1-20-27(31-32-34(20)24-19-22(36-5)9-11-26(24)37-6)28(35)30-23-18-21(29(2,3)4)8-10-25(23)39-15-7-12-33-13-16-38-17-14-33/h8-11,18-19H,7,12-17H2,1-6H3,(H,30,35)
InChIKeyFASMPXMQECOSMV-UHFFFAOYSA-N
XLogP4.24
TPSA99.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(2-butoxy-5-tert-butylphenyl)-1-(2,6-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247970
N-[3-tert-butyl-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169248000
N-[3-tert-butyl-5-(7-iodoheptoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 169247933
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
4-[3-(4-tert-butyl-2-methylphenoxy)propyl]morpholine
CID 2582852
1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 82198687
N-(2-ethoxyphenyl)-1-(2-methoxy-5-methylphenyl)-5-methyltriazole-4-carboxamide
CID 22516243
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide (CID 169248350) is N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN3CCOCC3)c2C)c1.
What is the InChIKey of N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is FASMPXMQECOSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-20-27(31-32-34(20)24-19-22(36-5)9-11-26(24)37-6)28(35)30-23-18-21(29(2,3)4)8-10-25(23)39-15-7-12-33-13-16-38-17-14-33/h8-11,18-19H,7,12-17H2,1-6H3,(H,30,35).
What are the key properties of N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide?
N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(3-morpholin-4-ylpropoxy)phenyl]-1-(2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 169248350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).