6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide

C40H45N5O3 — CID 71765043

IUPAC6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1
InChIInChI=1S/C40H45N5O3/c1-3-37(32-13-7-4-8-14-32)40(34-15-9-5-10-16-34)35-22-24-36(25-23-35)48-28-27-44(2)29-31-18-20-33(21-19-31)38-30-45(43-41-38)26-12-6-11-17-39(46)42-47/h4-5,7-10,13-16,18-25,30,47H,3,6,11-12,17,26-29H2,1-2H3,(H,42,46)/b40-37-
InChIKeyNIPBEOJRUSKLGA-CUXNAULPSA-N
MW643.83 g/mol
LogP7.89
Rot. Bonds17

About 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide

6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide (PubChem CID 71765043) has the molecular formula C40H45N5O3 and a molecular weight of 643.83 g/mol. Its IUPAC name is 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
PubChem CID71765043
Molecular FormulaC40H45N5O3
Molecular Weight643.83 g/mol
Exact Mass643.35
IUPAC Name6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
SMILESCC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1
InChIInChI=1S/C40H45N5O3/c1-3-37(32-13-7-4-8-14-32)40(34-15-9-5-10-16-34)35-22-24-36(25-23-35)48-28-27-44(2)29-31-18-20-33(21-19-31)38-30-45(43-41-38)26-12-6-11-17-39(46)42-47/h4-5,7-10,13-16,18-25,30,47H,3,6,11-12,17,26-29H2,1-2H3,(H,42,46)/b40-37-
InChIKeyNIPBEOJRUSKLGA-CUXNAULPSA-N
XLogP7.89
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-7-[4-(4-methoxyphenyl)triazol-1-yl]heptanamide
CID 25068485
7-(6-Methoxynaphthalyl)Triazolylheptahydroxamic Acid
CID 44585332
N-hydroxy-5-[1-[(4-phenoxyphenyl)methyl]triazol-4-yl]pentanamide
CID 60151139
6-(6-Methoxynaphthalyl)Triazolylhexahydroxamic Acid
CID 25014718
6-(4-Anisolyl)triazolylhexahydroxamic acid
CID 25068481
N-hydroxy-7-[4-(4-phenoxyphenyl)triazol-1-yl]heptanamide
CID 25068486
6-(2-Anisolyl)triazolylhexahydroxamic acid
CID 44585258
N-hydroxy-8-[4-(6-methoxynaphthalen-2-yl)triazol-1-yl]octanamide
CID 46229585
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-phenyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168274529
N-hydroxy-2-[(1S)-1-(4-phenylmethoxyphenyl)-2-(4-phenyltriazol-1-yl)ethoxy]acetamide
CID 162651320
8-benzyl-N-tert-butyl-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
CID 164612767
N-dodecyl-8-(4-fluorophenyl)-9-oxo-15,23-dioxa-8,18,19,20-tetrazapentacyclo[22.2.2.211,14.12,6.118,21]dotriaconta-1(27),2(32),3,5,11,13,19,21(29),24(28),25,30-undecaene-7-carboxamide
CID 164614940

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide (CID 71765043) is 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)Cc2ccc(-c3cn(CCCCCC(=O)NO)nn3)cc2)cc1)c1ccccc1.
What is the InChIKey of 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?
The InChIKey is NIPBEOJRUSKLGA-CUXNAULPSA-N. The full InChI is InChI=1S/C40H45N5O3/c1-3-37(32-13-7-4-8-14-32)40(34-15-9-5-10-16-34)35-22-24-36(25-23-35)48-28-27-44(2)29-31-18-20-33(21-19-31)38-30-45(43-41-38)26-12-6-11-17-39(46)42-47/h4-5,7-10,13-16,18-25,30,47H,3,6,11-12,17,26-29H2,1-2H3,(H,42,46)/b40-37-.
What are the key properties of 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?
6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide has a molecular weight of 643.83 g/mol, XLogP of 7.89, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 71765043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).