(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide

C21H18Cl2N2O2 — CID 29039173

IUPAC(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)N/N=C\c3ccc(Cl)c(Cl)c3)ccc2c1
InChIInChI=1S/C21H18Cl2N2O2/c1-13(15-4-5-17-11-18(27-2)7-6-16(17)10-15)21(26)25-24-12-14-3-8-19(22)20(23)9-14/h3-13H,1-2H3,(H,25,26)/b24-12-/t13-/m0/s1
InChIKeyDPDLDKHMQTZNOS-RTNLCPHNSA-N
MW401.29 g/mol
LogP5.41
Rot. Bonds5

About (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide

(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide (PubChem CID 29039173) has the molecular formula C21H18Cl2N2O2 and a molecular weight of 401.29 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
PubChem CID29039173
Molecular FormulaC21H18Cl2N2O2
Molecular Weight401.29 g/mol
Exact Mass400.07
IUPAC Name(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)N/N=C\c3ccc(Cl)c(Cl)c3)ccc2c1
InChIInChI=1S/C21H18Cl2N2O2/c1-13(15-4-5-17-11-18(27-2)7-6-16(17)10-15)21(26)25-24-12-14-3-8-19(22)20(23)9-14/h3-13H,1-2H3,(H,25,26)/b24-12-/t13-/m0/s1
InChIKeyDPDLDKHMQTZNOS-RTNLCPHNSA-N
XLogP5.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.29
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 17389126
(2S)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 175678405
(2S)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 175678290
(2R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 136662783
2-(6-methoxynaphthalen-2-yl)-N-[(E)-[4-[(E)-[2-(6-methoxynaphthalen-2-yl)propanoylhydrazinylidene]methyl]-2,5-bis(methylsulfanyl)thiophen-3-yl]methylideneamino]propanamide
CID 17389127
(2R)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 135955331
(2R)-N-[(4-methoxyphenyl)methylideneamino]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 793131
(2S)-N-[(E)-(3,4-dichlorophenyl)methylideneamino]-2-[(2S)-1-[(2Z)-2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]sulfanylpropanamide
CID 98573534
N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 75202299
(2S)-N-hydroxy-2-(6-methoxynaphthalen-2-yl)propanamide
CID 92850098
2-(6-methoxynaphthalen-2-yl)-N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]propanamide
CID 135606153
N-[(3,4-dichlorophenyl)methylideneamino]-3-methoxybenzamide
CID 5069524

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
The IUPAC name of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide (CID 29039173) is (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide is COc1ccc2cc([C@H](C)C(=O)N/N=C\c3ccc(Cl)c(Cl)c3)ccc2c1.
What is the InChIKey of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
The InChIKey is DPDLDKHMQTZNOS-RTNLCPHNSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2/c1-13(15-4-5-17-11-18(27-2)7-6-16(17)10-15)21(26)25-24-12-14-3-8-19(22)20(23)9-14/h3-13H,1-2H3,(H,25,26)/b24-12-/t13-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide?
(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide has a molecular weight of 401.29 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide is sourced from PubChem (CID 29039173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).