1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide

C19H32IN5O — CID 110951079

IUPAC1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H31N5O.HI/c1-21-19(23(2)14-16-8-4-3-5-9-16)22-11-7-13-24-12-6-10-17(15-24)18(20)25;/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,20,25)(H,21,22);1H
InChIKeyRVBCDDDQNLLEME-UHFFFAOYSA-N
MW473.40 g/mol
LogP1.90
Rot. Bonds7

About 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide

1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide (PubChem CID 110951079) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide
PubChem CID110951079
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide
SMILESC/N=C(/NCCCN1CCCC(C(N)=O)C1)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H31N5O.HI/c1-21-19(23(2)14-16-8-4-3-5-9-16)22-11-7-13-24-12-6-10-17(15-24)18(20)25;/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,20,25)(H,21,22);1H
InChIKeyRVBCDDDQNLLEME-UHFFFAOYSA-N
XLogP1.90
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 51.90
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide
CID 110951080
1-[3-[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 110986286
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111282928
1-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111856157
1-[3-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111394996
1-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111359170
1-[4-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111282646
1-[3-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]propyl]piperidine-3-carboxamide;hydroiodide
CID 111749141
1-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111949581
(3R)-1-[3-[[2-(dimethylamino)phenyl]carbamoylamino]propyl]piperidine-3-carboxamide
CID 95350170
1-[3-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111608950

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide?
The IUPAC name of 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide (CID 110951079) is 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide.
What is the SMILES notation for 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide?
The canonical SMILES for 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide is C/N=C(/NCCCN1CCCC(C(N)=O)C1)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide?
The InChIKey is RVBCDDDQNLLEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-21-19(23(2)14-16-8-4-3-5-9-16)22-11-7-13-24-12-6-10-17(15-24)18(20)25;/h3-5,8-9,17H,6-7,10-15H2,1-2H3,(H2,20,25)(H,21,22);1H.
What are the key properties of 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide?
1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]propyl]piperidine-3-carboxamide;hydroiodide is sourced from PubChem (CID 110951079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).