N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide

C20H33IN4O2 — CID 111391188

IUPACN-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCCOCC1CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-3-24(15-17-8-5-4-6-9-17)19(25)14-23-20(21-2)22-12-7-13-26-16-18-10-11-18;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyYWHLNFOZFMCNTJ-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.63
Rot. Bonds11

About N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide

N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide (PubChem CID 111391188) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
PubChem CID111391188
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCCOCC1CC1.I
InChIInChI=1S/C20H32N4O2.HI/c1-3-24(15-17-8-5-4-6-9-17)19(25)14-23-20(21-2)22-12-7-13-26-16-18-10-11-18;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyYWHLNFOZFMCNTJ-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
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-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111397171
N-benzyl-N-ethyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide
CID 111400927
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111692952
1-[2-[benzyl(methyl)amino]ethyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111392568
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-benzyl-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 110954544
N-benzyl-N-ethyl-2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide;hydroiodide
CID 111746068
N-benzyl-N-ethyl-2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111746069
N,N-diethyl-4-[[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111644567
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759864

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide (CID 111391188) is N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide is CCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCCOCC1CC1.I.
What is the InChIKey of N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
The InChIKey is YWHLNFOZFMCNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-3-24(15-17-8-5-4-6-9-17)19(25)14-23-20(21-2)22-12-7-13-26-16-18-10-11-18;/h4-6,8-9,18H,3,7,10-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide?
N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide is sourced from PubChem (CID 111391188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).