N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H37IN4O2 — CID 111403532

IUPACN-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18(19-10-5-3-6-11-19)28-17-9-15-24-22(23-2)25-16-14-21(27)26-20-12-7-4-8-13-20;/h3,5-6,10-11,18,20H,4,7-9,12-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyMQBDQQGXTJMCCS-UHFFFAOYSA-N
MW516.47 g/mol
LogP3.78
Rot. Bonds10

About N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111403532) has the molecular formula C22H37IN4O2 and a molecular weight of 516.47 g/mol. Its IUPAC name is N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111403532
Molecular FormulaC22H37IN4O2
Molecular Weight516.47 g/mol
Exact Mass516.20
IUPAC NameN-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCC(=O)NC1CCCCC1.I
InChIInChI=1S/C22H36N4O2.HI/c1-18(19-10-5-3-6-11-19)28-17-9-15-24-22(23-2)25-16-14-21(27)26-20-12-7-4-8-13-20;/h3,5-6,10-11,18,20H,4,7-9,12-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyMQBDQQGXTJMCCS-UHFFFAOYSA-N
XLogP3.78
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 53.78
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-cyclohexyl-2-[[ethylamino-[3-(1-phenylethoxy)propylamino]methylidene]amino]acetamide
CID 111403503
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111403348
1-cyclohexyl-3-[3-[(1S)-1-phenylethoxy]propyl]thiourea
CID 8559793
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402999
1-ethyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403196
1-butyl-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111152101
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111403676
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111400411

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111403532) is N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCCOC(C)c1ccccc1)NCCC(=O)NC1CCCCC1.I.
What is the InChIKey of N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is MQBDQQGXTJMCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2.HI/c1-18(19-10-5-3-6-11-19)28-17-9-15-24-22(23-2)25-16-14-21(27)26-20-12-7-4-8-13-20;/h3,5-6,10-11,18,20H,4,7-9,12-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 516.47 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111403532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).