N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C15H31IN4O2 — CID 111239506

IUPACN-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCNC(=O)C1CC1.I
InChIInChI=1S/C15H30N4O2.HI/c1-3-4-11-21-12-5-8-18-15(16-2)19-10-9-17-14(20)13-6-7-13;/h13H,3-12H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyYLAWSSIWOHTMQZ-UHFFFAOYSA-N
MW426.34 g/mol
LogP1.50
Rot. Bonds11

About N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111239506) has the molecular formula C15H31IN4O2 and a molecular weight of 426.34 g/mol. Its IUPAC name is N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
PubChem CID111239506
Molecular FormulaC15H31IN4O2
Molecular Weight426.34 g/mol
Exact Mass426.15
IUPAC NameN-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCNC(=O)C1CC1.I
InChIInChI=1S/C15H30N4O2.HI/c1-3-4-11-21-12-5-8-18-15(16-2)19-10-9-17-14(20)13-6-7-13;/h13H,3-12H2,1-2H3,(H,17,20)(H2,16,18,19);1H
InChIKeyYLAWSSIWOHTMQZ-UHFFFAOYSA-N
XLogP1.50
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 51.50
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

N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111406361
N-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111927159
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
N-[2-[[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111409222
N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 110940168
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
N-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927132
cyclopentyl 4-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111829393
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111239506) is N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCCCOCCCN/C(=N\C)NCCNC(=O)C1CC1.I.
What is the InChIKey of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
The InChIKey is YLAWSSIWOHTMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2.HI/c1-3-4-11-21-12-5-8-18-15(16-2)19-10-9-17-14(20)13-6-7-13;/h13H,3-12H2,1-2H3,(H,17,20)(H2,16,18,19);1H.
What are the key properties of N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 426.34 g/mol, XLogP of 1.50, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111239506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).