[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

C18H17N5O3 — CID 5435004

IUPAC[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\NC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H17N5O3/c1-12(14-7-9-15(10-8-14)26-13(2)24)19-21-18(25)11-23-17-6-4-3-5-16(17)20-22-23/h3-10H,11H2,1-2H3,(H,21,25)/b19-12-
InChIKeySJPQRLAUICAHFY-UNOMPAQXSA-N
MW351.37 g/mol
LogP1.90
Rot. Bonds5

About [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate

[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (PubChem CID 5435004) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
PubChem CID5435004
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C(C)=N\NC(=O)Cn2nnc3ccccc32)cc1
InChIInChI=1S/C18H17N5O3/c1-12(14-7-9-15(10-8-14)26-13(2)24)19-21-18(25)11-23-17-6-4-3-5-16(17)20-22-23/h3-10H,11H2,1-2H3,(H,21,25)/b19-12-
InChIKeySJPQRLAUICAHFY-UNOMPAQXSA-N
XLogP1.90
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 8975359
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 8976213
2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 5080469
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]acetamide
CID 8978614
2-(benzotriazol-1-yl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 4259010
2-(benzotriazol-1-yl)-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 4259013
2-(benzotriazol-1-yl)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 8976215
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
CID 6050680
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8975052
2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 6258532
2-(benzotriazol-1-yl)-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 6523910
2-(benzotriazol-1-yl)-N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]acetamide
CID 6165268

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The IUPAC name of [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate (CID 5435004) is [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is CC(=O)Oc1ccc(/C(C)=N\NC(=O)Cn2nnc3ccccc32)cc1.
What is the InChIKey of [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
The InChIKey is SJPQRLAUICAHFY-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-12(14-7-9-15(10-8-14)26-13(2)24)19-21-18(25)11-23-17-6-4-3-5-16(17)20-22-23/h3-10H,11H2,1-2H3,(H,21,25)/b19-12-.
What are the key properties of [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate?
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate has a molecular weight of 351.37 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate is sourced from PubChem (CID 5435004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).