1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C21H36IN5O — CID 111200077

IUPAC1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCCc1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-23-21(25-14-7-10-18-8-3-2-4-9-18)24-13-5-6-15-26-16-11-19(12-17-26)20(22)27;/h2-4,8-9,19H,5-7,10-17H2,1H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyYRFIRVWGQWNYJH-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.38
Rot. Bonds10

About 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111200077) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111200077
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC Name1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCCc1ccccc1.I
InChIInChI=1S/C21H35N5O.HI/c1-23-21(25-14-7-10-18-8-3-2-4-9-18)24-13-5-6-15-26-16-11-19(12-17-26)20(22)27;/h2-4,8-9,19H,5-7,10-17H2,1H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyYRFIRVWGQWNYJH-UHFFFAOYSA-N
XLogP2.38
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.38
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-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
1-[4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111176425
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
1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111245354
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135431
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
1-[4-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111403261
1-[4-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111420555
1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111209605
2-methyl-1-(3-phenylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018452
1-[4-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111686720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111200077) is 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCCc1ccccc1.I.
What is the InChIKey of 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is YRFIRVWGQWNYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-23-21(25-14-7-10-18-8-3-2-4-9-18)24-13-5-6-15-26-16-11-19(12-17-26)20(22)27;/h2-4,8-9,19H,5-7,10-17H2,1H3,(H2,22,27)(H2,23,24,25);1H.
What are the key properties of 1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.38, 10 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-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111200077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).