4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide

C25H27N7O3 — CID 59689922

IUPAC4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc3c(c2)OCCO3)CCN1/C(=N/c1cccc(C#N)c1)NC#N
InChIInChI=1S/C25H27N7O3/c1-17(2)21-15-31(25(33)30-20-6-7-22-23(13-20)35-11-10-34-22)8-9-32(21)24(28-16-27)29-19-5-3-4-18(12-19)14-26/h3-7,12-13,17,21H,8-11,15H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyZPRJLAOOLFLQPQ-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.26
Rot. Bonds3

About 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide

4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689922) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689922
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)C1CN(C(=O)Nc2ccc3c(c2)OCCO3)CCN1/C(=N/c1cccc(C#N)c1)NC#N
InChIInChI=1S/C25H27N7O3/c1-17(2)21-15-31(25(33)30-20-6-7-22-23(13-20)35-11-10-34-22)8-9-32(21)24(28-16-27)29-19-5-3-4-18(12-19)14-26/h3-7,12-13,17,21H,8-11,15H2,1-2H3,(H,28,29)(H,30,33)
InChIKeyZPRJLAOOLFLQPQ-UHFFFAOYSA-N
XLogP3.26
TPSA126.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689949
4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59690268
4-[N-cyano-N'-[4-(1,3-oxazol-5-yl)phenyl]carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689775
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689677
(3S)-4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689576
4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689603
acetic acid;4-[N'-(2-aminoquinolin-5-yl)-N-cyanocarbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 159024960
N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689938
4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690420
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 113105757
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-1-propan-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 20965242

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide (CID 59689922) is 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide is CC(C)C1CN(C(=O)Nc2ccc3c(c2)OCCO3)CCN1/C(=N/c1cccc(C#N)c1)NC#N.
What is the InChIKey of 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is ZPRJLAOOLFLQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-17(2)21-15-31(25(33)30-20-6-7-22-23(13-20)35-11-10-34-22)8-9-32(21)24(28-16-27)29-19-5-3-4-18(12-19)14-26/h3-7,12-13,17,21H,8-11,15H2,1-2H3,(H,28,29)(H,30,33).
What are the key properties of 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).