2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide

C44H48N6O2+2 — CID 70877087

IUPAC2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide
SMILESC[N+]1(CCCNC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)CC[N+](C)(CCCNC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H46N6O2/c1-49(27-15-25-47-43(51)39(33-45)41(35-17-7-3-8-18-35)36-19-9-4-10-20-36)29-31-50(2,32-30-49)28-16-26-48-44(52)40(34-46)42(37-21-11-5-12-22-37)38-23-13-6-14-24-38/h3-14,17-24H,15-16,25-32H2,1-2H3/p+2
InChIKeyBZVNNYIPMXRLSJ-UHFFFAOYSA-P
MW692.91 g/mol
LogP5.96
Rot. Bonds14

About 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide

2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide (PubChem CID 70877087) has the molecular formula C44H48N6O2+2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide
PubChem CID70877087
Molecular FormulaC44H48N6O2+2
Molecular Weight692.91 g/mol
Exact Mass692.38
IUPAC Name2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide
SMILESC[N+]1(CCCNC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)CC[N+](C)(CCCNC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C44H46N6O2/c1-49(27-15-25-47-43(51)39(33-45)41(35-17-7-3-8-18-35)36-19-9-4-10-20-36)29-31-50(2,32-30-49)28-16-26-48-44(52)40(34-46)42(37-21-11-5-12-22-37)38-23-13-6-14-24-38/h3-14,17-24H,15-16,25-32H2,1-2H3/p+2
InChIKeyBZVNNYIPMXRLSJ-UHFFFAOYSA-P
XLogP5.96
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-dimethylazanium
CID 70877101
[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]-2,2-dimethylpropyl]-trimethylazanium
CID 90887107
2-cyano-N-[2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]ethyl]-3,3-diphenylprop-2-enamide
CID 156532600
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-cyano-3,3-diphenylprop-2-enoic acid)
CID 173081098
2-(oxirane-2-carbonyl)-3,3-diphenylprop-2-enenitrile
CID 89207039
methyl 2-cyano-3-[4-[2-[4-(2-cyano-3-methoxy-3-oxo-1-phenylprop-1-enyl)phenoxy]ethoxy]phenyl]-3-phenylprop-2-enoate
CID 154121763
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
(Z)-N-benzyl-2-cyano-3-hydroxybut-2-enamide
CID 67840001
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
CID 158682313
N-(3-cyanopropyl)benzamide
CID 62666234
N-butyl-2-cyano-3-hydroxy-3-(4H-indeno[2,1-d][1,2]oxazol-3-yl)prop-2-enamide
CID 70285245
2-methyldecyl 2-cyano-3,3-diphenylprop-2-enoate
CID 163666937

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide?
The IUPAC name of 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide (CID 70877087) is 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide?
The canonical SMILES for 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide is C[N+]1(CCCNC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)CC[N+](C)(CCCNC(=O)C(C#N)=C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide?
The InChIKey is BZVNNYIPMXRLSJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H46N6O2/c1-49(27-15-25-47-43(51)39(33-45)41(35-17-7-3-8-18-35)36-19-9-4-10-20-36)29-31-50(2,32-30-49)28-16-26-48-44(52)40(34-46)42(37-21-11-5-12-22-37)38-23-13-6-14-24-38/h3-14,17-24H,15-16,25-32H2,1-2H3/p+2.
What are the key properties of 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide?
2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide has a molecular weight of 692.91 g/mol, XLogP of 5.96, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[4-[3-[(2-cyano-3,3-diphenylprop-2-enoyl)amino]propyl]-1,4-dimethylpiperazine-1,4-diium-1-yl]propyl]-3,3-diphenylprop-2-enamide is sourced from PubChem (CID 70877087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).