1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide

C19H37N5O — CID 111740430

IUPAC1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCC(C)(C)C1
InChIInChI=1S/C19H37N5O/c1-4-21-18(24-14-9-19(2,3)15-24)22-10-5-6-11-23-12-7-16(8-13-23)17(20)25/h16H,4-15H2,1-3H3,(H2,20,25)(H,21,22)
InChIKeyRUERRDVGCCVFNQ-UHFFFAOYSA-N
MW351.54 g/mol
LogP1.66
Rot. Bonds7

About 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide

1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide (PubChem CID 111740430) has the molecular formula C19H37N5O and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
PubChem CID111740430
Molecular FormulaC19H37N5O
Molecular Weight351.54 g/mol
Exact Mass351.30
IUPAC Name1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
SMILESCCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCC(C)(C)C1
InChIInChI=1S/C19H37N5O/c1-4-21-18(24-14-9-19(2,3)15-24)22-10-5-6-11-23-12-7-16(8-13-23)17(20)25/h16H,4-15H2,1-3H3,(H2,20,25)(H,21,22)
InChIKeyRUERRDVGCCVFNQ-UHFFFAOYSA-N
XLogP1.66
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111744335
1-[4-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide
CID 111145118
N-ethyl-3,3-dimethyl-N'-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740359
1-[4-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 110960994
N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740191
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738960
N-ethyl-3,3-dimethyl-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111740084
1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111268842
1-[4-[[2,3-dihydroindol-1-yl(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide
CID 110983760
N'-[2-(diethylamino)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740404
1-[4-[[N-methyl-C-(3-methyl-3-propylpiperidin-1-yl)carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109490841

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide (CID 111740430) is 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCC(C)(C)C1.
What is the InChIKey of 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
The InChIKey is RUERRDVGCCVFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O/c1-4-21-18(24-14-9-19(2,3)15-24)22-10-5-6-11-23-12-7-16(8-13-23)17(20)25/h16H,4-15H2,1-3H3,(H2,20,25)(H,21,22).
What are the key properties of 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide?
1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide has a molecular weight of 351.54 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide is sourced from PubChem (CID 111740430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).