(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide

C21H27N3O2 — CID 39911228

IUPAC(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H27N3O2/c1-5-24(6-2)19-11-9-18(10-12-19)15-22-23-21(25)17(4)26-20-13-7-16(3)8-14-20/h7-15,17H,5-6H2,1-4H3,(H,23,25)/b22-15+/t17-/m0/s1
InChIKeySEVMINYPAMYNSN-HINJULBWSA-N
MW353.47 g/mol
LogP3.76
Rot. Bonds8

About (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide

(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide (PubChem CID 39911228) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
PubChem CID39911228
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
SMILESCCN(CC)c1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C21H27N3O2/c1-5-24(6-2)19-11-9-18(10-12-19)15-22-23-21(25)17(4)26-20-13-7-16(3)8-14-20/h7-15,17H,5-6H2,1-4H3,(H,23,25)/b22-15+/t17-/m0/s1
InChIKeySEVMINYPAMYNSN-HINJULBWSA-N
XLogP3.76
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
CID 5449938
N-[(4-methoxyphenyl)methylideneamino]-2-(4-methylphenoxy)propanamide
CID 19165293
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 6167380
(2R)-2-(4-chlorophenoxy)-N-[(4-methylphenyl)methylideneamino]propanamide
CID 903054
N-[4-(diethylamino)phenyl]-2-(4-methylphenoxy)propanamide
CID 4928472
N-[(4-methylphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4939949
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 2853248
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methylideneamino]propanamide
CID 2788482
4-(diethylamino)-N-[[4-(3-methylbutoxy)phenyl]methylideneamino]benzamide
CID 2329144
(2R)-2-(3-chlorophenoxy)-N-[(E)-[4-(dipropylamino)phenyl]methylideneamino]propanamide
CID 39815050
1,3-bis[(E)-[4-(diethylamino)phenyl]methylideneamino]urea
CID 5335044
ethyl N-[(E)-[4-(diethylamino)phenyl]methylideneamino]carbamate
CID 6861626

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide (CID 39911228) is (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide is CCN(CC)c1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide?
The InChIKey is SEVMINYPAMYNSN-HINJULBWSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-5-24(6-2)19-11-9-18(10-12-19)15-22-23-21(25)17(4)26-20-13-7-16(3)8-14-20/h7-15,17H,5-6H2,1-4H3,(H,23,25)/b22-15+/t17-/m0/s1.
What are the key properties of (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide?
(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide has a molecular weight of 353.47 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 39911228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).