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

C19H34IN5O3 — CID 111407016

IUPAC1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(NC(=O)NC(C)C)cc1.I
InChIInChI=1S/C19H33N5O3.HI/c1-15(2)23-19(25)24-17-8-6-16(7-9-17)14-22-18(20-3)21-10-5-11-27-13-12-26-4;/h6-9,15H,5,10-14H2,1-4H3,(H2,20,21,22)(H2,23,24,25);1H
InChIKeyBPWQRBQIAZIKQS-UHFFFAOYSA-N
MW507.42 g/mol
LogP2.55
Rot. Bonds11

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

1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (PubChem CID 111407016) has the molecular formula C19H34IN5O3 and a molecular weight of 507.42 g/mol. Its IUPAC name is 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.

Molecular Properties

Compound Name1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
PubChem CID111407016
Molecular FormulaC19H34IN5O3
Molecular Weight507.42 g/mol
Exact Mass507.17
IUPAC Name1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCc1ccc(NC(=O)NC(C)C)cc1.I
InChIInChI=1S/C19H33N5O3.HI/c1-15(2)23-19(25)24-17-8-6-16(7-9-17)14-22-18(20-3)21-10-5-11-27-13-12-26-4;/h6-9,15H,5,10-14H2,1-4H3,(H2,20,21,22)(H2,23,24,25);1H
InChIKeyBPWQRBQIAZIKQS-UHFFFAOYSA-N
XLogP2.55
TPSA96.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.42
LogP ≤ 52.55
H-Bond Donors ≤ 54
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'}

Analyze 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide with MolForge

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Related Compounds

1-[4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111240829
1-[4-[[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111393210
N-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111406250
1-[4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111626241
N-butan-2-yl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111405184
1-[4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111245469
1-[4-[[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111202993
1-[4-[[[N-[3-(4-methoxyphenyl)butyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111640581
1-[4-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111636009
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
2-methyl-N-[4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111401643
N,N-diethyl-4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111406922

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The IUPAC name of 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide (CID 111407016) is 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide.
What is the SMILES notation for 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The canonical SMILES for 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is C/N=C(\NCCCOCCOC)NCc1ccc(NC(=O)NC(C)C)cc1.I.
What is the InChIKey of 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
The InChIKey is BPWQRBQIAZIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3.HI/c1-15(2)23-19(25)24-17-8-6-16(7-9-17)14-22-18(20-3)21-10-5-11-27-13-12-26-4;/h6-9,15H,5,10-14H2,1-4H3,(H2,20,21,22)(H2,23,24,25);1H.
What are the key properties of 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide?
1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide has a molecular weight of 507.42 g/mol, XLogP of 2.55, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide is sourced from PubChem (CID 111407016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).