N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride

C33H42ClN7O — CID 71497930

IUPACN-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
SMILESC#Cc1ccc(Cn2c(CCCCCc3cn(CCNC(=O)c4ccc(CCCCC)cc4)nn3)cnc2N)cc1.Cl
InChIInChI=1S/C33H41N7O.ClH/c1-3-5-7-10-27-17-19-29(20-18-27)32(41)35-21-22-39-25-30(37-38-39)11-8-6-9-12-31-23-36-33(34)40(31)24-28-15-13-26(4-2)14-16-28;/h2,13-20,23,25H,3,5-12,21-22,24H2,1H3,(H2,34,36)(H,35,41);1H
InChIKeyVLZYHUKGTYEXNU-UHFFFAOYSA-N
MW588.20 g/mol
LogP5.63
Rot. Bonds16

About N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride

N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (PubChem CID 71497930) has the molecular formula C33H42ClN7O and a molecular weight of 588.20 g/mol. Its IUPAC name is N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
PubChem CID71497930
Molecular FormulaC33H42ClN7O
Molecular Weight588.20 g/mol
Exact Mass587.31
IUPAC NameN-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride
SMILESC#Cc1ccc(Cn2c(CCCCCc3cn(CCNC(=O)c4ccc(CCCCC)cc4)nn3)cnc2N)cc1.Cl
InChIInChI=1S/C33H41N7O.ClH/c1-3-5-7-10-27-17-19-29(20-18-27)32(41)35-21-22-39-25-30(37-38-39)11-8-6-9-12-31-23-36-33(34)40(31)24-28-15-13-26(4-2)14-16-28;/h2,13-20,23,25H,3,5-12,21-22,24H2,1H3,(H2,34,36)(H,35,41);1H
InChIKeyVLZYHUKGTYEXNU-UHFFFAOYSA-N
XLogP5.63
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.20
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[5-[2-amino-3-[(4-propoxyphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide
CID 71497845
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CID 67064244
N-[2-(4-hept-6-enyltriazol-1-yl)ethyl]-4-pentylbenzamide
CID 71654667
N-[2-[4-[5-(2-amino-4,5-dihydro-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-butylbenzamide
CID 70964434
N-[2-[4-[(2-bromo-1H-indol-3-yl)methyl]triazol-1-yl]ethyl]-4-heptylbenzamide
CID 90666383
tert-butyl 2-amino-4-[5-[1-[2-[(4-tert-butylbenzoyl)amino]ethyl]triazol-4-yl]pentyl]imidazole-1-carboxylate
CID 90931018
4-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-1-(4-hexylphenyl)butan-1-one;N-(2-azidoethyl)-4-hexylbenzamide;tert-butyl 2-amino-4-hept-6-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159198165
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]naphthalene-2-carboxamide;hydrochloride
CID 67064264
4-pentyl-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
CID 23090890
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762
ethane;1-methyl-3-[6-(4-pentyltriazol-1-yl)hexyl]urea
CID 170621416

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The IUPAC name of N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride (CID 71497930) is N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is C#Cc1ccc(Cn2c(CCCCCc3cn(CCNC(=O)c4ccc(CCCCC)cc4)nn3)cnc2N)cc1.Cl.
What is the InChIKey of N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
The InChIKey is VLZYHUKGTYEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O.ClH/c1-3-5-7-10-27-17-19-29(20-18-27)32(41)35-21-22-39-25-30(37-38-39)11-8-6-9-12-31-23-36-33(34)40(31)24-28-15-13-26(4-2)14-16-28;/h2,13-20,23,25H,3,5-12,21-22,24H2,1H3,(H2,34,36)(H,35,41);1H.
What are the key properties of N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride?
N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride has a molecular weight of 588.20 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[5-[2-amino-3-[(4-ethynylphenyl)methyl]imidazol-4-yl]pentyl]triazol-1-yl]ethyl]-4-pentylbenzamide;hydrochloride is sourced from PubChem (CID 71497930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).