N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide

C34H29N5O4 — CID 171822396

IUPACN-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
SMILESN#Cc1cccc(NC(=O)/C=C/CNC(=O)C(=O)NCc2ccccc2C(=O)NC2(c3cccc4ccccc34)CC2)c1
InChIInChI=1S/C34H29N5O4/c35-21-23-8-5-12-26(20-23)38-30(40)16-7-19-36-32(42)33(43)37-22-25-10-2-4-14-28(25)31(41)39-34(17-18-34)29-15-6-11-24-9-1-3-13-27(24)29/h1-16,20H,17-19,22H2,(H,36,42)(H,37,43)(H,38,40)(H,39,41)/b16-7+
InChIKeyVOXXPPILUVVJHS-FRKPEAEDSA-N
MW571.64 g/mol
LogP4.06
Rot. Bonds9

About N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide

N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide (PubChem CID 171822396) has the molecular formula C34H29N5O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide.

Molecular Properties

Compound NameN-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
PubChem CID171822396
Molecular FormulaC34H29N5O4
Molecular Weight571.64 g/mol
Exact Mass571.22
IUPAC NameN-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide
SMILESN#Cc1cccc(NC(=O)/C=C/CNC(=O)C(=O)NCc2ccccc2C(=O)NC2(c3cccc4ccccc34)CC2)c1
InChIInChI=1S/C34H29N5O4/c35-21-23-8-5-12-26(20-23)38-30(40)16-7-19-36-32(42)33(43)37-22-25-10-2-4-14-28(25)31(41)39-34(17-18-34)29-15-6-11-24-9-1-3-13-27(24)29/h1-16,20H,17-19,22H2,(H,36,42)(H,37,43)(H,38,40)(H,39,41)/b16-7+
InChIKeyVOXXPPILUVVJHS-FRKPEAEDSA-N
XLogP4.06
TPSA140.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-5-(3-cyanoanilino)-5-oxopent-3-enyl]-N'-[[2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]phenyl]methyl]oxamide
CID 174364413
N-(cyanomethyl)-N'-[[2-[[1-[3-[(1E)-1-(methylamino)buta-1,3-dien-2-yl]naphthalen-1-yl]cyclopropyl]carbamoyl]phenyl]methyl]oxamide;methanethiol
CID 171821755
N-(3-cyanophenyl)-3-naphthalen-1-ylprop-2-enamide
CID 681397
CID 171822118
CID 171822118
2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
CID 53368897
5-(3-acetamidoanilino)-2-methyl-N-(1-naphthalen-1-ylcyclopropyl)benzamide
CID 174193131
N-(3-cyanophenyl)but-2-enamide
CID 72539251
1-N-[(2-chlorophenyl)methyl]-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976029
N-(3-cyanophenyl)-2-[(4R)-4-methyl-4-naphthalen-1-yl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180072
N-[1-(1,2-dihydroacenaphthylen-5-yl)cyclopropyl]-2-[(3,3-dimethylbutanoylamino)methyl]benzamide
CID 171821633
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide?
The IUPAC name of N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide (CID 171822396) is N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide.
What is the SMILES notation for N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide?
The canonical SMILES for N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide is N#Cc1cccc(NC(=O)/C=C/CNC(=O)C(=O)NCc2ccccc2C(=O)NC2(c3cccc4ccccc34)CC2)c1.
What is the InChIKey of N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide?
The InChIKey is VOXXPPILUVVJHS-FRKPEAEDSA-N. The full InChI is InChI=1S/C34H29N5O4/c35-21-23-8-5-12-26(20-23)38-30(40)16-7-19-36-32(42)33(43)37-22-25-10-2-4-14-28(25)31(41)39-34(17-18-34)29-15-6-11-24-9-1-3-13-27(24)29/h1-16,20H,17-19,22H2,(H,36,42)(H,37,43)(H,38,40)(H,39,41)/b16-7+.
What are the key properties of N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide?
N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide has a molecular weight of 571.64 g/mol, XLogP of 4.06, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-(3-cyanoanilino)-4-oxobut-2-enyl]-N'-[[2-[(1-naphthalen-1-ylcyclopropyl)carbamoyl]phenyl]methyl]oxamide is sourced from PubChem (CID 171822396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).