N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide

C26H25N5O3 — CID 22600483

IUPACN-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(CC(=O)NCCC#N)c2cccc(C#N)c2)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C26H25N5O3/c1-18-14-21(8-9-22(18)26(34)31-12-2-3-13-31)25(33)30-23(16-24(32)29-11-5-10-27)20-7-4-6-19(15-20)17-28/h2-4,6-9,14-15,23H,5,11-13,16H2,1H3,(H,29,32)(H,30,33)
InChIKeyUSZPMGFEPTWEAL-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.77
Rot. Bonds8

About N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide

N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide (PubChem CID 22600483) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
PubChem CID22600483
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NC(CC(=O)NCCC#N)c2cccc(C#N)c2)ccc1C(=O)N1CC=CC1
InChIInChI=1S/C26H25N5O3/c1-18-14-21(8-9-22(18)26(34)31-12-2-3-13-31)25(33)30-23(16-24(32)29-11-5-10-27)20-7-4-6-19(15-20)17-28/h2-4,6-9,14-15,23H,5,11-13,16H2,1H3,(H,29,32)(H,30,33)
InChIKeyUSZPMGFEPTWEAL-UHFFFAOYSA-N
XLogP2.77
TPSA126.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynylamino]benzonitrile
CID 22241133
N-[1-(3-carbamimidoylphenyl)-2-(2H-tetrazol-5-yl)ethyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide;hydrochloride
CID 22600481
3-cyano-N-(4-cyanobutyl)benzamide
CID 63284789
[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937133
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
ethyl 3-[3-cyano-N-[3-[4-(2,5-dihydropyrrole-1-carbonyl)-3-methylphenyl]prop-2-ynyl]anilino]propanoate
CID 22241051
N-[1-(3-cyanophenyl)ethyl]-3,4-dihydroxybenzamide
CID 75499944
ethyl 3-(3-carbamimidoylphenyl)-3-[[3-chloro-4-(pyrrolidine-1-carbonyl)benzoyl]amino]propanoate
CID 10116150
N-[(1S)-3-amino-1-(6-chloro-1H-benzimidazol-2-yl)propyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide
CID 69311096
3-[2-[(3-benzamido-3-phenylpropanoyl)amino]ethyl]benzoic acid
CID 166201872
N-[1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 10250462
N-(2-cyanoethyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892944

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The IUPAC name of N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide (CID 22600483) is N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide.
What is the SMILES notation for N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The canonical SMILES for N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide is Cc1cc(C(=O)NC(CC(=O)NCCC#N)c2cccc(C#N)c2)ccc1C(=O)N1CC=CC1.
What is the InChIKey of N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
The InChIKey is USZPMGFEPTWEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-18-14-21(8-9-22(18)26(34)31-12-2-3-13-31)25(33)30-23(16-24(32)29-11-5-10-27)20-7-4-6-19(15-20)17-28/h2-4,6-9,14-15,23H,5,11-13,16H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide?
N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide has a molecular weight of 455.52 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-cyanoethylamino)-1-(3-cyanophenyl)-3-oxopropyl]-4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzamide is sourced from PubChem (CID 22600483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).