2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

C20H17N5O2 — CID 5016769

IUPAC2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCC(C(=O)NN=Cc1c(O)ccc2ccccc12)n1nnc2ccccc21
InChIInChI=1S/C20H17N5O2/c1-13(25-18-9-5-4-8-17(18)22-24-25)20(27)23-21-12-16-15-7-3-2-6-14(15)10-11-19(16)26/h2-13,26H,1H3,(H,23,27)
InChIKeyBCJIFJNDQSMMGG-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.00
Rot. Bonds4

About 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide

2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (PubChem CID 5016769) has the molecular formula C20H17N5O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
PubChem CID5016769
Molecular FormulaC20H17N5O2
Molecular Weight359.39 g/mol
Exact Mass359.14
IUPAC Name2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
SMILESCC(C(=O)NN=Cc1c(O)ccc2ccccc12)n1nnc2ccccc21
InChIInChI=1S/C20H17N5O2/c1-13(25-18-9-5-4-8-17(18)22-24-25)20(27)23-21-12-16-15-7-3-2-6-14(15)10-11-19(16)26/h2-13,26H,1H3,(H,23,27)
InChIKeyBCJIFJNDQSMMGG-UHFFFAOYSA-N
XLogP3.00
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 5112556
(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
(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
(2S)-2-(benzotriazol-1-yl)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1219346
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 136754632
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135679666
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 136668271

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide (CID 5016769) is 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is CC(C(=O)NN=Cc1c(O)ccc2ccccc12)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
The InChIKey is BCJIFJNDQSMMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2/c1-13(25-18-9-5-4-8-17(18)22-24-25)20(27)23-21-12-16-15-7-3-2-6-14(15)10-11-19(16)26/h2-13,26H,1H3,(H,23,27).
What are the key properties of 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide?
2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide has a molecular weight of 359.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide is sourced from PubChem (CID 5016769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).