(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide

C18H20N4O3 — CID 5410900

IUPAC(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O3/c1-12-6-4-7-13(2)17(12)20-14(3)18(23)21-19-11-15-8-5-9-16(10-15)22(24)25/h4-11,14,20H,1-3H3,(H,21,23)/b19-11-/t14-/m0/s1
InChIKeyPWCAJDKHFCNVCG-KVMVOAJRSA-N
MW340.38 g/mol
LogP3.16
Rot. Bonds6

About (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide

(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide (PubChem CID 5410900) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
PubChem CID5410900
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
SMILESCc1cccc(C)c1N[C@@H](C)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O3/c1-12-6-4-7-13(2)17(12)20-14(3)18(23)21-19-11-15-8-5-9-16(10-15)22(24)25/h4-11,14,20H,1-3H3,(H,21,23)/b19-11-/t14-/m0/s1
InChIKeyPWCAJDKHFCNVCG-KVMVOAJRSA-N
XLogP3.16
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(2,6-dimethylphenyl)-N'-[(Z)-(3-nitrophenyl)methylideneamino]oxamide
CID 8898610
(2R)-2-(2,6-dimethylanilino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135850815
2-methyl-N-[(E)-(3-nitrophenyl)methylideneamino]benzamide
CID 6879661
(2R)-2-hydroxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 129441465
N-[(4-chlorophenyl)methylideneamino]-2-(2,6-dimethylanilino)propanamide
CID 3089265
(2R)-2-(4-methylphenyl)sulfanyl-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide
CID 126123139
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
(2R)-2-(4-chlorophenoxy)-N-[(3-nitrophenyl)methylideneamino]propanamide
CID 787801
(2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pentanamide
CID 126016762
4-hydroxy-N-[(3-nitrophenyl)methylideneamino]pentanamide
CID 2832941
(2R)-2-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 7317170
2-methoxy-N-[(3-nitrophenyl)methylideneamino]-2-phenylacetamide
CID 3910742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide (CID 5410900) is (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide is Cc1cccc(C)c1N[C@@H](C)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
The InChIKey is PWCAJDKHFCNVCG-KVMVOAJRSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-6-4-7-13(2)17(12)20-14(3)18(23)21-19-11-15-8-5-9-16(10-15)22(24)25/h4-11,14,20H,1-3H3,(H,21,23)/b19-11-/t14-/m0/s1.
What are the key properties of (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide?
(2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide has a molecular weight of 340.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dimethylanilino)-N-[(Z)-(3-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 5410900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).