N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide

C20H31N5O — CID 69003565

IUPACN'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(=N\CCCN)Nc2ccc(OCCCC#N)cc2)C1
InChIInChI=1S/C20H31N5O/c1-17-6-4-14-25(16-17)20(23-13-5-12-22)24-18-7-9-19(10-8-18)26-15-3-2-11-21/h7-10,17H,2-6,12-16,22H2,1H3,(H,23,24)
InChIKeyJGVWURILMHKYHQ-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.22
Rot. Bonds8

About N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide

N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide (PubChem CID 69003565) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide
PubChem CID69003565
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC NameN'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide
SMILESCC1CCCN(/C(=N\CCCN)Nc2ccc(OCCCC#N)cc2)C1
InChIInChI=1S/C20H31N5O/c1-17-6-4-14-25(16-17)20(23-13-5-12-22)24-18-7-9-19(10-8-18)26-15-3-2-11-21/h7-10,17H,2-6,12-16,22H2,1H3,(H,23,24)
InChIKeyJGVWURILMHKYHQ-UHFFFAOYSA-N
XLogP3.22
TPSA86.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-aminopropyl)-N-(4-decoxyphenyl)-4-methylpiperidine-1-carboximidamide
CID 69003604
N'-(3-aminopropyl)-2-methyl-N-[4-(3-methylbutoxy)phenyl]piperidine-1-carboximidamide
CID 11559557
N'-(3-aminopropyl)-4-benzyl-N-(4-pentoxyphenyl)piperidine-1-carboximidamide
CID 69005389
N'-(3-aminopropyl)-4-methyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000412
3-methyl-N'-(3-phenoxypropyl)piperidine-1-carboximidamide
CID 111036940
N'-[2-(4-chlorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111032344
N-[3-(4-methoxyphenoxy)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144532
N'-(3-aminopropyl)-4-benzyl-N-[4-(4,4,4-trifluorobutoxy)phenyl]piperidine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 87650171
N-[4-(2-aminoethoxy)phenyl]-4-methylpiperidine-1-carboxamide
CID 79160192
N'-(3-aminopropyl)-4-benzyl-N-[4-[(4-methylsulfonylphenyl)methoxy]phenyl]piperidine-1-carboximidamide
CID 69000489
N-[4-[2-[[ethylamino-(3-methylpiperidin-1-yl)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111146075
N'-[2-(3,4-difluorophenoxy)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111806118

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide (CID 69003565) is N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide is CC1CCCN(/C(=N\CCCN)Nc2ccc(OCCCC#N)cc2)C1.
What is the InChIKey of N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide?
The InChIKey is JGVWURILMHKYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-17-6-4-14-25(16-17)20(23-13-5-12-22)24-18-7-9-19(10-8-18)26-15-3-2-11-21/h7-10,17H,2-6,12-16,22H2,1H3,(H,23,24).
What are the key properties of N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide?
N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide has a molecular weight of 357.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-aminopropyl)-N-[4-(3-cyanopropoxy)phenyl]-3-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 69003565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).