(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide

C21H21N3O2 — CID 136851955

IUPAC(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide
SMILESCc1ccccc1N[C@@H](C)C(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C21H21N3O2/c1-14-7-3-6-10-19(14)23-15(2)21(26)24-22-13-18-17-9-5-4-8-16(17)11-12-20(18)25/h3-13,15,23,25H,1-2H3,(H,24,26)/b22-13-/t15-/m0/s1
InChIKeySQQYBOVOCXFBEV-PXNCGERRSA-N
MW347.42 g/mol
LogP3.80
Rot. Bonds5

About (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide

(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide (PubChem CID 136851955) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide
PubChem CID136851955
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide
SMILESCc1ccccc1N[C@@H](C)C(=O)N/N=C\c1c(O)ccc2ccccc12
InChIInChI=1S/C21H21N3O2/c1-14-7-3-6-10-19(14)23-15(2)21(26)24-22-13-18-17-9-5-4-8-16(17)11-12-20(18)25/h3-13,15,23,25H,1-2H3,(H,24,26)/b22-13-/t15-/m0/s1
InChIKeySQQYBOVOCXFBEV-PXNCGERRSA-N
XLogP3.80
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 135683629
(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methoxyanilino)propanamide
CID 136790489
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 136720648
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 135607051
2-(4-ethoxyanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 135957588
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)-2-hydroxy-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylacetamide
CID 135832660
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 135606040
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylsulfanylpropanamide
CID 136754632
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2,2-diphenylacetamide
CID 135679666
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide (CID 136851955) is (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide is Cc1ccccc1N[C@@H](C)C(=O)N/N=C\c1c(O)ccc2ccccc12.
What is the InChIKey of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide?
The InChIKey is SQQYBOVOCXFBEV-PXNCGERRSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-7-3-6-10-19(14)23-15(2)21(26)24-22-13-18-17-9-5-4-8-16(17)11-12-20(18)25/h3-13,15,23,25H,1-2H3,(H,24,26)/b22-13-/t15-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide?
(2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide has a molecular weight of 347.42 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methylanilino)propanamide is sourced from PubChem (CID 136851955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).