3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

C23H31IN4O2 — CID 111576502

IUPAC3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2OCC2CC2)c1.I
InChIInChI=1S/C23H30N4O2.HI/c1-3-25-22(28)19-9-6-7-18(13-19)14-26-23(24-2)27-15-20-8-4-5-10-21(20)29-16-17-11-12-17;/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyLVZHAALIOYBHBL-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.71
Rot. Bonds9

About 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide

3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (PubChem CID 111576502) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
PubChem CID111576502
Molecular FormulaC23H31IN4O2
Molecular Weight522.43 g/mol
Exact Mass522.15
IUPAC Name3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2OCC2CC2)c1.I
InChIInChI=1S/C23H30N4O2.HI/c1-3-25-22(28)19-9-6-7-18(13-19)14-26-23(24-2)27-15-20-8-4-5-10-21(20)29-16-17-11-12-17;/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H
InChIKeyLVZHAALIOYBHBL-UHFFFAOYSA-N
XLogP3.71
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.71
H-Bond Donors ≤ 53
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

3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111577514
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111576636
3-[[[[[2-(cyclopropylmethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111576637
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111577617
N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111359969
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111218012
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111882314
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111577008
N-ethyl-3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111418140

Frequently Asked Questions

What is the IUPAC name of 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The IUPAC name of 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide (CID 111576502) is 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N/C)NCc2ccccc2OCC2CC2)c1.I.
What is the InChIKey of 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
The InChIKey is LVZHAALIOYBHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-3-25-22(28)19-9-6-7-18(13-19)14-26-23(24-2)27-15-20-8-4-5-10-21(20)29-16-17-11-12-17;/h4-10,13,17H,3,11-12,14-16H2,1-2H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide?
3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide is sourced from PubChem (CID 111576502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).