1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C20H34IN5O — CID 111245354

IUPAC1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCc1ccc(C)cc1.I
InChIInChI=1S/C20H33N5O.HI/c1-16-5-7-17(8-6-16)15-24-20(22-2)23-11-3-4-12-25-13-9-18(10-14-25)19(21)26;/h5-8,18H,3-4,9-15H2,1-2H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyHZQHHDIDYSFRTE-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.26
Rot. Bonds8

About 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111245354) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111245354
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC Name1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCc1ccc(C)cc1.I
InChIInChI=1S/C20H33N5O.HI/c1-16-5-7-17(8-6-16)15-24-20(22-2)23-11-3-4-12-25-13-9-18(10-14-25)19(21)26;/h5-8,18H,3-4,9-15H2,1-2H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyHZQHHDIDYSFRTE-UHFFFAOYSA-N
XLogP2.26
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
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-[4-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111420555
1-[4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111176425
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
1-[4-[[N-ethyl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111243777
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393970
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111209605
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111948095
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243473
1-[4-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111405435

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111245354) is 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is HZQHHDIDYSFRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-16-5-7-17(8-6-16)15-24-20(22-2)23-11-3-4-12-25-13-9-18(10-14-25)19(21)26;/h5-8,18H,3-4,9-15H2,1-2H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111245354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).