4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide

C25H26N6O2 — CID 46464969

IUPAC4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H26N6O2/c1-17(2)27-25(33)28-21-13-9-18(10-14-21)15-26-24(32)20-11-7-19(8-12-20)16-31-23-6-4-3-5-22(23)29-30-31/h3-14,17H,15-16H2,1-2H3,(H,26,32)(H2,27,28,33)
InChIKeyUCTWSGUFEAYVRD-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.94
Rot. Bonds7

About 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide

4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide (PubChem CID 46464969) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
PubChem CID46464969
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
SMILESCC(C)NC(=O)Nc1ccc(CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1
InChIInChI=1S/C25H26N6O2/c1-17(2)27-25(33)28-21-13-9-18(10-14-21)15-26-24(32)20-11-7-19(8-12-20)16-31-23-6-4-3-5-22(23)29-30-31/h3-14,17H,15-16H2,1-2H3,(H,26,32)(H2,27,28,33)
InChIKeyUCTWSGUFEAYVRD-UHFFFAOYSA-N
XLogP3.94
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide with MolForge

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Related Compounds

[4-[[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]methyl]phenyl]methyl-diethylazanium
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4-(benzotriazol-1-ylmethyl)-N-pyridin-4-ylbenzamide
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4-(benzotriazol-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]benzamide
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4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
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4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
3-[[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]methyl]benzamide
CID 55830520
4-(benzotriazol-1-ylmethyl)-N-[2-(methanesulfonamido)ethyl]benzamide
CID 36907384
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191
4-(propan-2-ylcarbamoylamino)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55829604
4-(benzotriazol-1-ylmethyl)-N-[[2-(dimethylamino)-3-pyridinyl]methyl]benzamide
CID 46455109
methyl (2R)-2-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-hydroxypropanoate
CID 9085092

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The IUPAC name of 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide (CID 46464969) is 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The canonical SMILES for 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide is CC(C)NC(=O)Nc1ccc(CNC(=O)c2ccc(Cn3nnc4ccccc43)cc2)cc1.
What is the InChIKey of 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
The InChIKey is UCTWSGUFEAYVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-17(2)27-25(33)28-21-13-9-18(10-14-21)15-26-24(32)20-11-7-19(8-12-20)16-31-23-6-4-3-5-22(23)29-30-31/h3-14,17H,15-16H2,1-2H3,(H,26,32)(H2,27,28,33).
What are the key properties of 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide?
4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide is sourced from PubChem (CID 46464969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).