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

C26H32N6O3 — CID 59690268

IUPAC4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1C(C)C
InChIInChI=1S/C26H32N6O3/c1-4-19-7-5-6-8-21(19)30-25(28-17-27)32-12-11-31(16-22(32)18(2)3)26(33)29-20-9-10-23-24(15-20)35-14-13-34-23/h5-10,15,18,22H,4,11-14,16H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyTWEMQCDWGCVLPZ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.95
Rot. Bonds4

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

4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide (PubChem CID 59690268) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
PubChem CID59690268
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
SMILESCCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1C(C)C
InChIInChI=1S/C26H32N6O3/c1-4-19-7-5-6-8-21(19)30-25(28-17-27)32-12-11-31(16-22(32)18(2)3)26(33)29-20-9-10-23-24(15-20)35-14-13-34-23/h5-10,15,18,22H,4,11-14,16H2,1-3H3,(H,28,30)(H,29,33)
InChIKeyTWEMQCDWGCVLPZ-UHFFFAOYSA-N
XLogP3.95
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.95
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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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'-(3-cyanophenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689922
4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690420
4-[N-cyano-N'-(2-methylquinolin-5-yl)carbamimidoyl]-N-(3-fluorophenyl)-3-propan-2-ylpiperazine-1-carboxamide
CID 59689603
N-(4-chlorophenyl)-4-[N-cyano-N'-(4-methylphenyl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689677
N-(4-chlorophenyl)-4-[N-cyano-N'-(3-methylcinnolin-5-yl)carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689938
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'-[(2-fluoro-3-pyridinyl)methyl]carbamimidoyl]-3-propan-2-ylpiperazine-1-carboxamide
CID 59689960
N-(4-chlorophenyl)-4-[N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidoyl]-2-phenylpiperazine-1-carboxamide
CID 44567972
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-ethylphenyl)oxamide
CID 44997748
4-[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]-N-(3-fluorophenyl)-2-phenylpiperazine-1-carboxamide
CID 59690286
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107431

Frequently Asked Questions

What is the IUPAC name of 4-[N-cyano-N'-(2-ethylphenyl)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-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide (CID 59690268) is 4-[N-cyano-N'-(2-ethylphenyl)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-ethylphenyl)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-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide is CCc1ccccc1/N=C(\NC#N)N1CCN(C(=O)Nc2ccc3c(c2)OCCO3)CC1C(C)C.
What is the InChIKey of 4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is TWEMQCDWGCVLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-4-19-7-5-6-8-21(19)30-25(28-17-27)32-12-11-31(16-22(32)18(2)3)26(33)29-20-9-10-23-24(15-20)35-14-13-34-23/h5-10,15,18,22H,4,11-14,16H2,1-3H3,(H,28,30)(H,29,33).
What are the key properties of 4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide?
4-[N-cyano-N'-(2-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 476.58 g/mol, XLogP of 3.95, 4 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-ethylphenyl)carbamimidoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 59690268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).