(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide

C23H20ClN5O2 — CID 92849204

IUPAC(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccccc1OCc1ccc(Cl)cc1)n1nnc2ccccc21
InChIInChI=1S/C23H20ClN5O2/c1-16(29-21-8-4-3-7-20(21)26-28-29)23(30)27-25-14-18-6-2-5-9-22(18)31-15-17-10-12-19(24)13-11-17/h2-14,16H,15H2,1H3,(H,27,30)/b25-14-/t16-/m0/s1
InChIKeyVNNLWJGATJLDQE-FTWDSPQQSA-N
MW433.90 g/mol
LogP4.38
Rot. Bonds7

About (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide

(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide (PubChem CID 92849204) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
PubChem CID92849204
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide
SMILESC[C@@H](C(=O)N/N=C\c1ccccc1OCc1ccc(Cl)cc1)n1nnc2ccccc21
InChIInChI=1S/C23H20ClN5O2/c1-16(29-21-8-4-3-7-20(21)26-28-29)23(30)27-25-14-18-6-2-5-9-22(18)31-15-17-10-12-19(24)13-11-17/h2-14,16H,15H2,1H3,(H,27,30)/b25-14-/t16-/m0/s1
InChIKeyVNNLWJGATJLDQE-FTWDSPQQSA-N
XLogP4.38
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-2-(benzotriazol-1-yl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]propanamide
CID 5397344
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 831292
N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-methylpropanamide
CID 6877337
(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-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 5172148
2-(4-chlorophenyl)-N-[(E)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 21379839
2-methyl-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 94833652
(2S)-2-(benzotriazol-1-yl)-N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135688976
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylpropanamide
CID 3543860
2-(benzotriazol-1-yl)-N-(furan-2-ylmethylideneamino)propanamide
CID 5050404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
The IUPAC name of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide (CID 92849204) is (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide is C[C@@H](C(=O)N/N=C\c1ccccc1OCc1ccc(Cl)cc1)n1nnc2ccccc21.
What is the InChIKey of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
The InChIKey is VNNLWJGATJLDQE-FTWDSPQQSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-16(29-21-8-4-3-7-20(21)26-28-29)23(30)27-25-14-18-6-2-5-9-22(18)31-15-17-10-12-19(24)13-11-17/h2-14,16H,15H2,1H3,(H,27,30)/b25-14-/t16-/m0/s1.
What are the key properties of (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide?
(2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide has a molecular weight of 433.90 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzotriazol-1-yl)-N-[(Z)-[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]propanamide is sourced from PubChem (CID 92849204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).