N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide

C27H25N3O3 — CID 52524025

IUPACN,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide
SMILESC[C@@H](C#N)Oc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-20(17-28)33-24-14-12-21(13-15-24)16-25(26(31)29-18-22-8-4-2-5-9-22)27(32)30-19-23-10-6-3-7-11-23/h2-16,20H,18-19H2,1H3,(H,29,31)(H,30,32)/t20-/m0/s1
InChIKeyPPGAJHZDMZCVRS-FQEVSTJZSA-N
MW439.52 g/mol
LogP3.99
Rot. Bonds9

About N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide

N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide (PubChem CID 52524025) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide
PubChem CID52524025
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide
SMILESC[C@@H](C#N)Oc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C27H25N3O3/c1-20(17-28)33-24-14-12-21(13-15-24)16-25(26(31)29-18-22-8-4-2-5-9-22)27(32)30-19-23-10-6-3-7-11-23/h2-16,20H,18-19H2,1H3,(H,29,31)(H,30,32)/t20-/m0/s1
InChIKeyPPGAJHZDMZCVRS-FQEVSTJZSA-N
XLogP3.99
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983
methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
(2Z)-N-benzyl-2-[(4-fluorophenyl)methylidene]-N'-hydroxypropanediamide
CID 71455608
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
CID 16959669
3-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 1334928
2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(E)-N-benzyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 21207083
(E)-3-(4-anilinophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 9045300
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide?
The IUPAC name of N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide (CID 52524025) is N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide is C[C@@H](C#N)Oc1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide?
The InChIKey is PPGAJHZDMZCVRS-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-20(17-28)33-24-14-12-21(13-15-24)16-25(26(31)29-18-22-8-4-2-5-9-22)27(32)30-19-23-10-6-3-7-11-23/h2-16,20H,18-19H2,1H3,(H,29,31)(H,30,32)/t20-/m0/s1.
What are the key properties of N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide?
N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide has a molecular weight of 439.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dibenzyl-2-[[4-[(1S)-1-cyanoethoxy]phenyl]methylidene]propanediamide is sourced from PubChem (CID 52524025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).