1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide

C23H38N6O — CID 110986286

IUPAC1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H38N6O/c1-25-23(26-12-6-14-28-13-5-9-20(18-28)22(24)30)27-21-10-15-29(16-11-21)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H2,24,30)(H2,25,26,27)
InChIKeyURMPOKBNAQFOAM-UHFFFAOYSA-N
MW414.60 g/mol
LogP1.40
Rot. Bonds8

About 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide

1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide (PubChem CID 110986286) has the molecular formula C23H38N6O and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
PubChem CID110986286
Molecular FormulaC23H38N6O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC Name1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
SMILESC/N=C(\NCCCN1CCCC(C(N)=O)C1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H38N6O/c1-25-23(26-12-6-14-28-13-5-9-20(18-28)22(24)30)27-21-10-15-29(16-11-21)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H2,24,30)(H2,25,26,27)
InChIKeyURMPOKBNAQFOAM-UHFFFAOYSA-N
XLogP1.40
TPSA85.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 51.40
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[3-[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 110986288
1-[3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111923849
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110985847
1-(1-benzylpiperidin-4-yl)-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 110985857
1-[[3-[[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111109672
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide
CID 110951080
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 110951079
1-[[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide;hydroiodide
CID 111759508
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996
tert-butyl N-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 110987556

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The IUPAC name of 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide (CID 110986286) is 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide is C/N=C(\NCCCN1CCCC(C(N)=O)C1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
The InChIKey is URMPOKBNAQFOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O/c1-25-23(26-12-6-14-28-13-5-9-20(18-28)22(24)30)27-21-10-15-29(16-11-21)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H2,24,30)(H2,25,26,27).
What are the key properties of 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide?
1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide has a molecular weight of 414.60 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide is sourced from PubChem (CID 110986286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).