2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C18H23N7O2 — CID 52942112

IUPAC2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc(CCCc3cnc(N)[nH]3)nn2)cc1
InChIInChI=1S/C18H23N7O2/c1-27-16-7-5-13(6-8-16)9-20-17(26)12-25-11-15(23-24-25)4-2-3-14-10-21-18(19)22-14/h5-8,10-11H,2-4,9,12H2,1H3,(H,20,26)(H3,19,21,22)
InChIKeyCTZYFTULANPCDC-UHFFFAOYSA-N
MW369.43 g/mol
LogP1.08
Rot. Bonds9

About 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 52942112) has the molecular formula C18H23N7O2 and a molecular weight of 369.43 g/mol. Its IUPAC name is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID52942112
Molecular FormulaC18H23N7O2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Name2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cc(CCCc3cnc(N)[nH]3)nn2)cc1
InChIInChI=1S/C18H23N7O2/c1-27-16-7-5-13(6-8-16)9-20-17(26)12-25-11-15(23-24-25)4-2-3-14-10-21-18(19)22-14/h5-8,10-11H,2-4,9,12H2,1H3,(H,20,26)(H3,19,21,22)
InChIKeyCTZYFTULANPCDC-UHFFFAOYSA-N
XLogP1.08
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]pyrazol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 123272066
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-propan-2-ylacetamide
CID 52946860
N-[(4-fluorophenyl)methyl]-2-[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830961
2-(4-acetamidotriazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112522032
2-[4-(2-aminoethyl)triazol-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 116642158
5-[5-[1-[(E)-3-[4-(aminomethyl)phenyl]-2-methylprop-2-enyl]triazol-4-yl]pentyl]-1H-imidazol-2-amine
CID 53359804
2-[4-(aminomethyl)triazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 62053793
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-heptylbenzamide;hydrochloride
CID 67064244
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-4-(4-methoxyphenyl)butan-2-one;1-azido-4-(4-methoxyphenyl)butan-2-one;tert-butyl 2-amino-4-pent-4-ynylimidazole-1-carboxylate;methane;hydrochloride
CID 159058901
N-benzyl-2-[4-[(2-methoxyphenoxy)methyl]triazol-1-yl]acetamide
CID 100830188
4-[(E)-3-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]-2-methylprop-1-enyl]benzaldehyde
CID 53359660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 52942112) is 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2cc(CCCc3cnc(N)[nH]3)nn2)cc1.
What is the InChIKey of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is CTZYFTULANPCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2/c1-27-16-7-5-13(6-8-16)9-20-17(26)12-25-11-15(23-24-25)4-2-3-14-10-21-18(19)22-14/h5-8,10-11H,2-4,9,12H2,1H3,(H,20,26)(H3,19,21,22).
What are the key properties of 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 369.43 g/mol, XLogP of 1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 52942112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).