2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide

C22H21N5O3 — CID 47042658

IUPAC2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)Cn2nnc3ccccc32)ccc1OCc1ccncc1
InChIInChI=1S/C22H21N5O3/c1-29-21-12-17(6-7-20(21)30-15-16-8-10-23-11-9-16)13-24-22(28)14-27-19-5-3-2-4-18(19)25-26-27/h2-12H,13-15H2,1H3,(H,24,28)
InChIKeyZNHLNXJTLXSWRC-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.73
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide

2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide (PubChem CID 47042658) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide
PubChem CID47042658
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)Cn2nnc3ccccc32)ccc1OCc1ccncc1
InChIInChI=1S/C22H21N5O3/c1-29-21-12-17(6-7-20(21)30-15-16-8-10-23-11-9-16)13-24-22(28)14-27-19-5-3-2-4-18(19)25-26-27/h2-12H,13-15H2,1H3,(H,24,28)
InChIKeyZNHLNXJTLXSWRC-UHFFFAOYSA-N
XLogP2.73
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzotriazol-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 46421001
5-[[[2-(benzotriazol-1-yl)acetyl]amino]methyl]-2-methoxybenzoic acid
CID 71900117
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 55844680
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-(4-phenoxyphenoxy)acetamide
CID 55845333
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34623549
2-(4-chlorophenoxy)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide
CID 47042624
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 46426810
4-chloro-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]benzamide
CID 55745020
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]thiophene-3-carboxamide
CID 47042626
N-(5-acetamido-2-methoxyphenyl)-2-(benzotriazol-1-yl)acetamide
CID 17457964
2-(4-methoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865855

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide (CID 47042658) is 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide is COc1cc(CNC(=O)Cn2nnc3ccccc32)ccc1OCc1ccncc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide?
The InChIKey is ZNHLNXJTLXSWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-29-21-12-17(6-7-20(21)30-15-16-8-10-23-11-9-16)13-24-22(28)14-27-19-5-3-2-4-18(19)25-26-27/h2-12H,13-15H2,1H3,(H,24,28).
What are the key properties of 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide?
2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 47042658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).