N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C19H25N5O4 — CID 151289623

IUPACN-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCOc1ccc(/N=C(\NC#N)N2CCN(C(=O)C3CCCO3)CC2)cc1OC
InChIInChI=1S/C19H25N5O4/c1-26-15-6-5-14(12-17(15)27-2)22-19(21-13-20)24-9-7-23(8-10-24)18(25)16-4-3-11-28-16/h5-6,12,16H,3-4,7-11H2,1-2H3,(H,21,22)
InChIKeyOADQFWBPFMNXLH-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.09
Rot. Bonds4

About N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 151289623) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID151289623
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC NameN-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESCOc1ccc(/N=C(\NC#N)N2CCN(C(=O)C3CCCO3)CC2)cc1OC
InChIInChI=1S/C19H25N5O4/c1-26-15-6-5-14(12-17(15)27-2)22-19(21-13-20)24-9-7-23(8-10-24)18(25)16-4-3-11-28-16/h5-6,12,16H,3-4,7-11H2,1-2H3,(H,21,22)
InChIKeyOADQFWBPFMNXLH-UHFFFAOYSA-N
XLogP1.09
TPSA99.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
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

N-[(3,4-dimethoxyphenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302215
2-(3,4-dimethoxyphenyl)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]acetamide
CID 108558758
1-(3,4-dimethoxyphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110368785
[3-(3,4-dimethoxyphenyl)-4-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 110293371
N-ethyl-4-(oxolane-2-carbonyl)-N'-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111302262
N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300483
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301127
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301126
N-(4-chloro-2,5-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 55695606
[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 82533904
N-ethyl-N'-[(2-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111301252
[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)piperazin-1-yl]-(oxolan-2-yl)methanone;hydrochloride
CID 70619263

Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 151289623) is N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is COc1ccc(/N=C(\NC#N)N2CCN(C(=O)C3CCCO3)CC2)cc1OC.
What is the InChIKey of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is OADQFWBPFMNXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-26-15-6-5-14(12-17(15)27-2)22-19(21-13-20)24-9-7-23(8-10-24)18(25)16-4-3-11-28-16/h5-6,12,16H,3-4,7-11H2,1-2H3,(H,21,22).
What are the key properties of N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 387.44 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-(3,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 151289623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).