4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide

C22H39IN4O3 — CID 111693121

IUPAC4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCCOCCOCCCC)cc1.I
InChIInChI=1S/C22H38N4O3.HI/c1-4-6-12-24-21(27)20-10-8-19(9-11-20)18-26-22(23-3)25-13-15-29-17-16-28-14-7-5-2;/h8-11H,4-7,12-18H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyPNMWWRFQUKBXOB-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.33
Rot. Bonds15

About 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide

4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide (PubChem CID 111693121) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
PubChem CID111693121
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
SMILESCCCCNC(=O)c1ccc(CN/C(=N/C)NCCOCCOCCCC)cc1.I
InChIInChI=1S/C22H38N4O3.HI/c1-4-6-12-24-21(27)20-10-8-19(9-11-20)18-26-22(23-3)25-13-15-29-17-16-28-14-7-5-2;/h8-11H,4-7,12-18H2,1-3H3,(H,24,27)(H2,23,25,26);1H
InChIKeyPNMWWRFQUKBXOB-UHFFFAOYSA-N
XLogP3.33
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.33
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

N-butyl-4-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111227694
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
N-butyl-4-[[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111943456
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887004
N-butyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111232783
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111692892
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
N-butyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111957650
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239893

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide?
The IUPAC name of 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide (CID 111693121) is 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide is CCCCNC(=O)c1ccc(CN/C(=N/C)NCCOCCOCCCC)cc1.I.
What is the InChIKey of 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide?
The InChIKey is PNMWWRFQUKBXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-4-6-12-24-21(27)20-10-8-19(9-11-20)18-26-22(23-3)25-13-15-29-17-16-28-14-7-5-2;/h8-11H,4-7,12-18H2,1-3H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide?
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.33, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide is sourced from PubChem (CID 111693121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).