2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide

C17H16BrN5O — CID 2882425

IUPAC2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)C(C)n1nnc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN5O/c1-11(13-7-9-14(18)10-8-13)19-21-17(24)12(2)23-16-6-4-3-5-15(16)20-22-23/h3-10,12H,1-2H3,(H,21,24)
InChIKeyMWEXXHNYYKHYPS-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.30
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide

2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide (PubChem CID 2882425) has the molecular formula C17H16BrN5O and a molecular weight of 386.25 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide
PubChem CID2882425
Molecular FormulaC17H16BrN5O
Molecular Weight386.25 g/mol
Exact Mass385.05
IUPAC Name2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide
SMILESCC(=NNC(=O)C(C)n1nnc2ccccc21)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN5O/c1-11(13-7-9-14(18)10-8-13)19-21-17(24)12(2)23-16-6-4-3-5-15(16)20-22-23/h3-10,12H,1-2H3,(H,21,24)
InChIKeyMWEXXHNYYKHYPS-UHFFFAOYSA-N
XLogP3.30
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1219346
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-chlorophenyl)methylideneamino]propanamide
CID 5397371
(2S)-2-(benzotriazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]propanamide
CID 721705
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-(2-fluorophenyl)methylideneamino]propanamide
CID 5397368
2-(benzotriazol-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 5050404
2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
2-(benzotriazol-1-yl)-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 4259013
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 8976213
2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 5016769
methyl (2E)-3-(benzotriazol-1-yl)-2-hydroxyiminobutanoate
CID 177399100
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 8975359

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide (CID 2882425) is 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide is CC(=NNC(=O)C(C)n1nnc2ccccc21)c1ccc(Br)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide?
The InChIKey is MWEXXHNYYKHYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O/c1-11(13-7-9-14(18)10-8-13)19-21-17(24)12(2)23-16-6-4-3-5-15(16)20-22-23/h3-10,12H,1-2H3,(H,21,24).
What are the key properties of 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide?
2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide has a molecular weight of 386.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[1-(4-bromophenyl)ethylideneamino]propanamide is sourced from PubChem (CID 2882425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).