1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

C24H36IN5O2 — CID 111640581

IUPAC1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(NC(=O)NC(C)C)cc1.I
InChIInChI=1S/C24H35N5O2.HI/c1-17(2)28-24(30)29-21-10-6-19(7-11-21)16-27-23(25-4)26-15-14-18(3)20-8-12-22(31-5)13-9-20;/h6-13,17-18H,14-16H2,1-5H3,(H2,25,26,27)(H2,28,29,30);1H
InChIKeyHKUBYWHRDZCJJJ-UHFFFAOYSA-N
MW553.49 g/mol
LogP4.70
Rot. Bonds9

About 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide

1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111640581) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111640581
Molecular FormulaC24H36IN5O2
Molecular Weight553.49 g/mol
Exact Mass553.19
IUPAC Name1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESC/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(NC(=O)NC(C)C)cc1.I
InChIInChI=1S/C24H35N5O2.HI/c1-17(2)28-24(30)29-21-10-6-19(7-11-21)16-27-23(25-4)26-15-14-18(3)20-8-12-22(31-5)13-9-20;/h6-13,17-18H,14-16H2,1-5H3,(H2,25,26,27)(H2,28,29,30);1H
InChIKeyHKUBYWHRDZCJJJ-UHFFFAOYSA-N
XLogP4.70
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111641357
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111641368
1-[[4-(dimethylamino)phenyl]methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640574
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111640775
1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111202993
1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111407016
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111240829
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241
1-[4-[[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111363080
N-[4-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111170030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111640581) is 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is C/N=C(\NCCC(C)c1ccc(OC)cc1)NCc1ccc(NC(=O)NC(C)C)cc1.I.
What is the InChIKey of 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is HKUBYWHRDZCJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-17(2)28-24(30)29-21-10-6-19(7-11-21)16-27-23(25-4)26-15-14-18(3)20-8-12-22(31-5)13-9-20;/h6-13,17-18H,14-16H2,1-5H3,(H2,25,26,27)(H2,28,29,30);1H.
What are the key properties of 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111640581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).