N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide

C27H27N3O4 — CID 16959669

IUPACN,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
SMILESCC(C)c1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H27N3O4/c1-19(2)23-14-13-22(16-25(23)30(33)34)15-24(26(31)28-17-20-9-5-3-6-10-20)27(32)29-18-21-11-7-4-8-12-21/h3-16,19H,17-18H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyYONJFKYECQVLMD-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.73
Rot. Bonds9

About N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide

N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide (PubChem CID 16959669) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide.

Molecular Properties

Compound NameN,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
PubChem CID16959669
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameN,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide
SMILESCC(C)c1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C27H27N3O4/c1-19(2)23-14-13-22(16-25(23)30(33)34)15-24(26(31)28-17-20-9-5-3-6-10-20)27(32)29-18-21-11-7-4-8-12-21/h3-16,19H,17-18H2,1-2H3,(H,28,31)(H,29,32)
InChIKeyYONJFKYECQVLMD-UHFFFAOYSA-N
XLogP4.73
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.73
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79324034
(Z)-N-benzyl-2-cyano-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 6265911
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779
N,N'-dibenzyl-2-[[4-(difluoromethoxy)phenyl]methylidene]propanediamide
CID 22829983
2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16959770
(2Z)-N-benzyl-2-[(4-fluorophenyl)methylidene]-N'-hydroxypropanediamide
CID 71455608
(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitro-4-propan-2-ylphenyl)prop-2-enamide
CID 16959688
2-[(4-ethyl-3-nitrophenyl)methylidene]-N,N'-bis(2-fluorophenyl)propanediamide
CID 166435125
N-benzyl-5-[(Z)-1-chloro-2-(4-methyl-3-nitrophenyl)ethenyl]-1,3,4-thiadiazole-2-carboxamide
CID 24561794
4-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylamino]pentanoic acid
CID 120510087
(E)-2-cyano-3-(3-nitro-4-propan-2-ylphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 16959709

Frequently Asked Questions

What is the IUPAC name of N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide?
The IUPAC name of N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide (CID 16959669) is N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide.
What is the SMILES notation for N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide?
The canonical SMILES for N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide is CC(C)c1ccc(C=C(C(=O)NCc2ccccc2)C(=O)NCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide?
The InChIKey is YONJFKYECQVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19(2)23-14-13-22(16-25(23)30(33)34)15-24(26(31)28-17-20-9-5-3-6-10-20)27(32)29-18-21-11-7-4-8-12-21/h3-16,19H,17-18H2,1-2H3,(H,28,31)(H,29,32).
What are the key properties of N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide?
N,N'-dibenzyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide has a molecular weight of 457.53 g/mol, XLogP of 4.73, 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-[(3-nitro-4-propan-2-ylphenyl)methylidene]propanediamide is sourced from PubChem (CID 16959669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).