2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide

C30H35N3O2 — CID 2375722

IUPAC2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide
SMILESCCN(CC)c1ccc(C=C(C(=O)N[C@H](C)c2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C30H35N3O2/c1-5-33(6-2)27-19-17-24(18-20-27)21-28(29(34)31-22(3)25-13-9-7-10-14-25)30(35)32-23(4)26-15-11-8-12-16-26/h7-23H,5-6H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-/m1/s1
InChIKeyROJKSRUQLRLWAN-DHIUTWEWSA-N
MW469.63 g/mol
LogP5.67
Rot. Bonds10

About 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide

2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide (PubChem CID 2375722) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide.

Molecular Properties

Compound Name2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide
PubChem CID2375722
Molecular FormulaC30H35N3O2
Molecular Weight469.63 g/mol
Exact Mass469.27
IUPAC Name2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide
SMILESCCN(CC)c1ccc(C=C(C(=O)N[C@H](C)c2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C30H35N3O2/c1-5-33(6-2)27-19-17-24(18-20-27)21-28(29(34)31-22(3)25-13-9-7-10-14-25)30(35)32-23(4)26-15-11-8-12-16-26/h7-23H,5-6H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-/m1/s1
InChIKeyROJKSRUQLRLWAN-DHIUTWEWSA-N
XLogP5.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
CID 5001676
2-[N-acetyl-4-(diethylamino)anilino]-N-(1-phenylethyl)acetamide
CID 113176846
(E)-2-methyl-3-phenyl-N-(1-phenylethyl)prop-2-enamide
CID 6247193
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
(Z)-2-cyano-3-[4-(diethylamino)-2-methylanilino]-N-(1-phenylethyl)prop-2-enamide
CID 108840164
(Z)-2-bromo-3-phenyl-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 716253
3-formamido-2-oxo-N-(1-phenylethyl)propanamide
CID 142267744
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126239276
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
N-[4-(diethylamino)-2-methylphenyl]-N'-(1-phenylethyl)propanediamide
CID 108946023
N,N-diethyl-4-(1-phenylethyl)aniline
CID 68828092
(E)-3-[4-(diethylamino)phenyl]-2-sulfanylprop-2-enoic acid
CID 5381011

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide?
The IUPAC name of 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide (CID 2375722) is 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide.
What is the SMILES notation for 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide?
The canonical SMILES for 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide is CCN(CC)c1ccc(C=C(C(=O)N[C@H](C)c2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide?
The InChIKey is ROJKSRUQLRLWAN-DHIUTWEWSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-5-33(6-2)27-19-17-24(18-20-27)21-28(29(34)31-22(3)25-13-9-7-10-14-25)30(35)32-23(4)26-15-11-8-12-16-26/h7-23H,5-6H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-/m1/s1.
What are the key properties of 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide?
2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide has a molecular weight of 469.63 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)phenyl]methylidene]-N,N'-bis[(1R)-1-phenylethyl]propanediamide is sourced from PubChem (CID 2375722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).