(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide

C21H19N3O5 — CID 5434404

IUPAC(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C21H19N3O5/c1-14(29-20-10-6-5-9-18(20)24(26)27)21(25)23-22-13-15-11-12-19(28-2)17-8-4-3-7-16(15)17/h3-14H,1-2H3,(H,23,25)/b22-13-/t14-/m0/s1
InChIKeyYYMLREMUODSSOT-CRRPLPBISA-N
MW393.40 g/mol
LogP3.67
Rot. Bonds7

About (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide

(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide (PubChem CID 5434404) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
PubChem CID5434404
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
SMILESCOc1ccc(/C=N\NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C21H19N3O5/c1-14(29-20-10-6-5-9-18(20)24(26)27)21(25)23-22-13-15-11-12-19(28-2)17-8-4-3-7-16(15)17/h3-14H,1-2H3,(H,23,25)/b22-13-/t14-/m0/s1
InChIKeyYYMLREMUODSSOT-CRRPLPBISA-N
XLogP3.67
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[(Z)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839017
[4-bromo-2-[[2-(2-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3810170
N-[(4-chloro-3-nitrophenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 5061893
(2S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839107
(2R)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 28839102
[3-(4-chlorobenzoyl)oxy-4-[(Z)-[[(2S)-2-(2-nitrophenoxy)propanoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 99694848
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide
CID 5123615
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methoxyphenoxy)propanamide
CID 117071611
(2R)-N'-[2-(2-methoxyphenoxy)acetyl]-2-(2-nitrophenoxy)propanehydrazide
CID 9206073
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 136766871
N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide
CID 3263380
N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-3-nitropyridin-2-amine
CID 126101162

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide (CID 5434404) is (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide is COc1ccc(/C=N\NC(=O)[C@H](C)Oc2ccccc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
The InChIKey is YYMLREMUODSSOT-CRRPLPBISA-N. The full InChI is InChI=1S/C21H19N3O5/c1-14(29-20-10-6-5-9-18(20)24(26)27)21(25)23-22-13-15-11-12-19(28-2)17-8-4-3-7-16(15)17/h3-14H,1-2H3,(H,23,25)/b22-13-/t14-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide?
(2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide has a molecular weight of 393.40 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(4-methoxynaphthalen-1-yl)methylideneamino]-2-(2-nitrophenoxy)propanamide is sourced from PubChem (CID 5434404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).