1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide

C22H27N5O2 — CID 53111369

IUPAC1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
SMILESCOc1cccc(Cn2nnc3cc(C(=O)NCCN4CCCCC4)ccc32)c1
InChIInChI=1S/C22H27N5O2/c1-29-19-7-5-6-17(14-19)16-27-21-9-8-18(15-20(21)24-25-27)22(28)23-10-13-26-11-3-2-4-12-26/h5-9,14-15H,2-4,10-13,16H2,1H3,(H,23,28)
InChIKeyOIZRAOSYOVOISI-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.70
Rot. Bonds7

About 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide

1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide (PubChem CID 53111369) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
PubChem CID53111369
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide
SMILESCOc1cccc(Cn2nnc3cc(C(=O)NCCN4CCCCC4)ccc32)c1
InChIInChI=1S/C22H27N5O2/c1-29-19-7-5-6-17(14-19)16-27-21-9-8-18(15-20(21)24-25-27)22(28)23-10-13-26-11-3-2-4-12-26/h5-9,14-15H,2-4,10-13,16H2,1H3,(H,23,28)
InChIKeyOIZRAOSYOVOISI-UHFFFAOYSA-N
XLogP2.70
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-methoxyphenyl)methyl]-N-(3-piperidin-1-ylpropyl)benzotriazole-5-carboxamide
CID 53111224
N-cyclohexyl-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53111392
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
N-(3,4-dimethoxyphenyl)-1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxamide
CID 53085132
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 39982088
4-methoxy-N-[2-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]ethyl]benzamide
CID 139726509
[1-[(3-methoxyphenyl)methyl]benzotriazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 53111343
1-[(3-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)benzotriazole-5-carboxamide
CID 20973184
1-[(3-methoxyphenyl)methyl]-N-(3-methylsulfanylphenyl)benzotriazole-5-carboxamide
CID 53111371
4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
CID 9088195
1-[2-[(3-methoxyphenyl)methylcarbamoylamino]ethyl]-N,N-dimethylbenzotriazole-5-carboxamide
CID 53121044
3,4-dimethoxy-N-(2-piperidin-1-ylethyl)benzamide
CID 25237103

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide (CID 53111369) is 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide is COc1cccc(Cn2nnc3cc(C(=O)NCCN4CCCCC4)ccc32)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide?
The InChIKey is OIZRAOSYOVOISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-29-19-7-5-6-17(14-19)16-27-21-9-8-18(15-20(21)24-25-27)22(28)23-10-13-26-11-3-2-4-12-26/h5-9,14-15H,2-4,10-13,16H2,1H3,(H,23,28).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide?
1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-N-(2-piperidin-1-ylethyl)benzotriazole-5-carboxamide is sourced from PubChem (CID 53111369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).