3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine

C34H44Cl2N8O2 — CID 129281030

IUPAC3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(CCN(N)/C=C(\N)c2ccc(-c3cn(CCc4ccc(OCCCNC)c(Cl)c4)nn3)cc2)cc1Cl
InChIInChI=1S/C34H44Cl2N8O2/c1-39-15-3-19-45-33-11-5-25(21-29(33)35)13-17-43(38)23-31(37)27-7-9-28(10-8-27)32-24-44(42-41-32)18-14-26-6-12-34(30(36)22-26)46-20-4-16-40-2/h5-12,21-24,39-40H,3-4,13-20,37-38H2,1-2H3/b31-23-
InChIKeyARUIZGWQEZDSHV-SXBRIOAWSA-N
MW667.69 g/mol
LogP5.15
Rot. Bonds19

About 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine

3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine (PubChem CID 129281030) has the molecular formula C34H44Cl2N8O2 and a molecular weight of 667.69 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine
PubChem CID129281030
Molecular FormulaC34H44Cl2N8O2
Molecular Weight667.69 g/mol
Exact Mass666.30
IUPAC Name3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(CCN(N)/C=C(\N)c2ccc(-c3cn(CCc4ccc(OCCCNC)c(Cl)c4)nn3)cc2)cc1Cl
InChIInChI=1S/C34H44Cl2N8O2/c1-39-15-3-19-45-33-11-5-25(21-29(33)35)13-17-43(38)23-31(37)27-7-9-28(10-8-27)32-24-44(42-41-32)18-14-26-6-12-34(30(36)22-26)46-20-4-16-40-2/h5-12,21-24,39-40H,3-4,13-20,37-38H2,1-2H3/b31-23-
InChIKeyARUIZGWQEZDSHV-SXBRIOAWSA-N
XLogP5.15
TPSA128.51 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-bromo-4-[3-[4-[4-[1-[3-[3-bromo-4-[3-(methylamino)propoxy]phenyl]propyl]triazol-4-yl]phenyl]triazol-1-yl]propyl]phenoxy]-N-methylpropan-1-amine
CID 129280871
3-[2-bromo-4-[2-[4-[3-[1-[2-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]triazol-4-yl]phenyl]triazol-1-yl]ethyl]phenoxy]-N-methylpropan-1-amine
CID 129280904
N,N-dimethyl-3-[4-[2-[4-[4-(1-methyltriazol-4-yl)phenyl]triazol-1-yl]ethyl]phenoxy]propan-1-amine
CID 163963700
N-methyl-3-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]propan-1-amine;hydrochloride
CID 154900355
1-[2-(2-chloro-4-fluorophenoxy)ethyl]triazole-4-carboxylic acid
CID 43345102
4-[2-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]ethyl]phenol
CID 142449912
N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241360
4-[2-[4-[6-(2,5-dimethoxyphenyl)-3-pyridinyl]triazol-1-yl]ethyl]-N-[[1-(methoxymethyl)cyclopropyl]methyl]-N-methylbenzamide
CID 171362238
2-[4-(3-bromo-4-methylphenyl)triazol-1-yl]ethanamine
CID 105411955
4-[4-(4-propylphenyl)triazol-1-yl]butanamide
CID 137472849
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-phenyltriazol-1-yl)acetamide
CID 166220873
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(4-methylphenyl)triazol-1-yl]acetamide
CID 166272884

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine (CID 129281030) is 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(CCN(N)/C=C(\N)c2ccc(-c3cn(CCc4ccc(OCCCNC)c(Cl)c4)nn3)cc2)cc1Cl.
What is the InChIKey of 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine?
The InChIKey is ARUIZGWQEZDSHV-SXBRIOAWSA-N. The full InChI is InChI=1S/C34H44Cl2N8O2/c1-39-15-3-19-45-33-11-5-25(21-29(33)35)13-17-43(38)23-31(37)27-7-9-28(10-8-27)32-24-44(42-41-32)18-14-26-6-12-34(30(36)22-26)46-20-4-16-40-2/h5-12,21-24,39-40H,3-4,13-20,37-38H2,1-2H3/b31-23-.
What are the key properties of 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine?
3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine has a molecular weight of 667.69 g/mol, XLogP of 5.15, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[4-[(Z)-1-amino-2-[amino-[2-[3-chloro-4-[3-(methylamino)propoxy]phenyl]ethyl]amino]ethenyl]phenyl]triazol-1-yl]ethyl]-2-chlorophenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 129281030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).