ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

C18H29IN4O3 — CID 111829563

IUPACethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1cccc(OC)c1)C1CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-4-25-18(23)22-16(14-8-9-14)12-21-17(19-2)20-11-13-6-5-7-15(10-13)24-3;/h5-7,10,14,16H,4,8-9,11-12H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOGQNVKMYMNHWGQ-UHFFFAOYSA-N
MW476.36 g/mol
LogP2.50
Rot. Bonds8

About ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide

ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111829563) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111829563
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Nameethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESCCOC(=O)NC(CN/C(=N\C)NCc1cccc(OC)c1)C1CC1.I
InChIInChI=1S/C18H28N4O3.HI/c1-4-25-18(23)22-16(14-8-9-14)12-21-17(19-2)20-11-13-6-5-7-15(10-13)24-3;/h5-7,10,14,16H,4,8-9,11-12H2,1-3H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOGQNVKMYMNHWGQ-UHFFFAOYSA-N
XLogP2.50
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

ethyl N-[1-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 111250461
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CID 111250023
1-(3-cyclopentyl-3-ethoxypropyl)-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111967286
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111251246
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111250626
ethyl N-[2-[[amino-(3-methoxyanilino)methylidene]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 111812442
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111250672
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)propyl]guanidine
CID 111788293
ethyl N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-1-cyclopropylethyl]carbamate;hydroiodide
CID 109462839
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111250534

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111829563) is ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is CCOC(=O)NC(CN/C(=N\C)NCc1cccc(OC)c1)C1CC1.I.
What is the InChIKey of ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is OGQNVKMYMNHWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-4-25-18(23)22-16(14-8-9-14)12-21-17(19-2)20-11-13-6-5-7-15(10-13)24-3;/h5-7,10,14,16H,4,8-9,11-12H2,1-3H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide?
ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-cyclopropyl-2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111829563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).