1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide

C24H32N7O4+ — CID 69492634

IUPAC1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide
SMILESCOc1cc(NC(=O)[N+]2(N)C=NC(Nc3ccc(OCCN4CCCCC4)cc3)=N2)cc(OC)c1
InChIInChI=1S/C24H31N7O4/c1-33-21-14-19(15-22(16-21)34-2)28-24(32)31(25)17-26-23(29-31)27-18-6-8-20(9-7-18)35-13-12-30-10-4-3-5-11-30/h6-9,14-17H,3-5,10-13,25H2,1-2H3,(H-,27,28,29,32)/p+1
InChIKeyQICQWDFHCHKHBI-UHFFFAOYSA-O
MW482.57 g/mol
LogP3.22
Rot. Bonds8

About 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide

1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide (PubChem CID 69492634) has the molecular formula C24H32N7O4+ and a molecular weight of 482.57 g/mol. Its IUPAC name is 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide
PubChem CID69492634
Molecular FormulaC24H32N7O4+
Molecular Weight482.57 g/mol
Exact Mass482.25
IUPAC Name1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide
SMILESCOc1cc(NC(=O)[N+]2(N)C=NC(Nc3ccc(OCCN4CCCCC4)cc3)=N2)cc(OC)c1
InChIInChI=1S/C24H31N7O4/c1-33-21-14-19(15-22(16-21)34-2)28-24(32)31(25)17-26-23(29-31)27-18-6-8-20(9-7-18)35-13-12-30-10-4-3-5-11-30/h6-9,14-17H,3-5,10-13,25H2,1-2H3,(H-,27,28,29,32)/p+1
InChIKeyQICQWDFHCHKHBI-UHFFFAOYSA-O
XLogP3.22
TPSA122.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
ethyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836577
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
2-methoxy-1-[3-methoxy-5-[2-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]ethyl]phenyl]ethanone
CID 162168380
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
CID 100689409
decyl N-[4-(2-piperidin-1-ylethoxy)phenyl]carbamate;hydrochloride
CID 24836575
[5-amino-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-yl]-(4-methoxycyclohexyl)methanone
CID 66929110
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
(E)-N-[3-methoxy-5-(2-piperidin-1-ylethoxy)phenyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 44535406

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide?
The IUPAC name of 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide (CID 69492634) is 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide.
What is the SMILES notation for 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide?
The canonical SMILES for 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide is COc1cc(NC(=O)[N+]2(N)C=NC(Nc3ccc(OCCN4CCCCC4)cc3)=N2)cc(OC)c1.
What is the InChIKey of 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide?
The InChIKey is QICQWDFHCHKHBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N7O4/c1-33-21-14-19(15-22(16-21)34-2)28-24(32)31(25)17-26-23(29-31)27-18-6-8-20(9-7-18)35-13-12-30-10-4-3-5-11-30/h6-9,14-17H,3-5,10-13,25H2,1-2H3,(H-,27,28,29,32)/p+1.
What are the key properties of 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide?
1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(3,5-dimethoxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)anilino]-1,2,4-triazol-1-ium-1-carboxamide is sourced from PubChem (CID 69492634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).