1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide

C24H37N7O — CID 111864174

IUPAC1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H37N7O/c1-2-26-24(27-13-3-4-16-30-18-11-21(12-19-30)23(25)32)28-15-10-20-6-8-22(9-7-20)31-17-5-14-29-31/h5-9,14,17,21H,2-4,10-13,15-16,18-19H2,1H3,(H2,25,32)(H2,26,27,28)
InChIKeyCMEBBRRQSFCCCG-UHFFFAOYSA-N
MW439.61 g/mol
LogP1.95
Rot. Bonds11

About 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide

1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide (PubChem CID 111864174) has the molecular formula C24H37N7O and a molecular weight of 439.61 g/mol. Its IUPAC name is 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
PubChem CID111864174
Molecular FormulaC24H37N7O
Molecular Weight439.61 g/mol
Exact Mass439.31
IUPAC Name1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H37N7O/c1-2-26-24(27-13-3-4-16-30-18-11-21(12-19-30)23(25)32)28-15-10-20-6-8-22(9-7-20)31-17-5-14-29-31/h5-9,14,17,21H,2-4,10-13,15-16,18-19H2,1H3,(H2,25,32)(H2,26,27,28)
InChIKeyCMEBBRRQSFCCCG-UHFFFAOYSA-N
XLogP1.95
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863859
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863692
1-[4-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide
CID 111170515
1-[4-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111905642
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530926
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111348658
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863997
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
1-[4-[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111349298
1-ethyl-2-[(1-methylpiperidin-4-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864353

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide (CID 111864174) is 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide?
The InChIKey is CMEBBRRQSFCCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O/c1-2-26-24(27-13-3-4-16-30-18-11-21(12-19-30)23(25)32)28-15-10-20-6-8-22(9-7-20)31-17-5-14-29-31/h5-9,14,17,21H,2-4,10-13,15-16,18-19H2,1H3,(H2,25,32)(H2,26,27,28).
What are the key properties of 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide?
1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide has a molecular weight of 439.61 g/mol, XLogP of 1.95, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111864174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).