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

C24H26Cl2N6O3 — CID 59689949

IUPAC4-[N-cyano-N'-(2,3-dichlorophenyl)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(Cl)c1Cl)NC#N
InChIInChI=1S/C24H26Cl2N6O3/c1-15(2)19-13-31(24(33)29-16-6-7-20-21(12-16)35-11-10-34-20)8-9-32(19)23(28-14-27)30-18-5-3-4-17(25)22(18)26/h3-7,12,15,19H,8-11,13H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyIUUDOSWCYFZHQK-UHFFFAOYSA-N
MW517.42 g/mol
LogP4.70
Rot. Bonds3

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

4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59689949) has the molecular formula C24H26Cl2N6O3 and a molecular weight of 517.42 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59689949
Molecular FormulaC24H26Cl2N6O3
Molecular Weight517.42 g/mol
Exact Mass516.14
IUPAC Name4-[N-cyano-N'-(2,3-dichlorophenyl)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(Cl)c1Cl)NC#N
InChIInChI=1S/C24H26Cl2N6O3/c1-15(2)19-13-31(24(33)29-16-6-7-20-21(12-16)35-11-10-34-20)8-9-32(19)23(28-14-27)30-18-5-3-4-17(25)22(18)26/h3-7,12,15,19H,8-11,13H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyIUUDOSWCYFZHQK-UHFFFAOYSA-N
XLogP4.70
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.42
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 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) is 4-[N-cyano-N'-(2,3-dichlorophenyl)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'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[N-cyano-N'-(2,3-dichlorophenyl)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(Cl)c1Cl)NC#N.
What is the InChIKey of 4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is IUUDOSWCYFZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N6O3/c1-15(2)19-13-31(24(33)29-16-6-7-20-21(12-16)35-11-10-34-20)8-9-32(19)23(28-14-27)30-18-5-3-4-17(25)22(18)26/h3-7,12,15,19H,8-11,13H2,1-2H3,(H,28,30)(H,29,33).
What are the key properties of 4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 517.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-cyano-N'-(2,3-dichlorophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59689949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).