1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C20H34IN5O2 — CID 111005066

IUPAC1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCOc1ccccc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-22-20(24-12-16-27-18-7-3-2-4-8-18)23-11-5-6-13-25-14-9-17(10-15-25)19(21)26;/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyDNLUPRVVXLOQLU-UHFFFAOYSA-N
MW503.43 g/mol
LogP1.83
Rot. Bonds10

About 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111005066) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111005066
Molecular FormulaC20H34IN5O2
Molecular Weight503.43 g/mol
Exact Mass503.18
IUPAC Name1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCOc1ccccc1.I
InChIInChI=1S/C20H33N5O2.HI/c1-22-20(24-12-16-27-18-7-3-2-4-8-18)23-11-5-6-13-25-14-9-17(10-15-25)19(21)26;/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyDNLUPRVVXLOQLU-UHFFFAOYSA-N
XLogP1.83
TPSA91.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 51.83
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'}, {'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
CID 111005067
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
1-[4-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111403261
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
1-[4-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111948095
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886
1-[4-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111405435
1-[4-[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111399317
1-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111418159
1-[4-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111397521

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111005066) is 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCOc1ccccc1.I.
What is the InChIKey of 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is DNLUPRVVXLOQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-22-20(24-12-16-27-18-7-3-2-4-8-18)23-11-5-6-13-25-14-9-17(10-15-25)19(21)26;/h2-4,7-8,17H,5-6,9-16H2,1H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111005066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).