N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

C20H35IN4O3 — CID 111401656

IUPACN-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-21-20(23-10-7-13-27-15-16(2)3)24-12-11-22-19(25)17-8-6-9-18(14-17)26-4;/h6,8-9,14,16H,5,7,10-13,15H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyWVRAKZWAFBVFMB-UHFFFAOYSA-N
MW506.43 g/mol
LogP2.66
Rot. Bonds12

About N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111401656) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID111401656
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC NameN-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C20H34N4O3.HI/c1-5-21-20(23-10-7-13-27-15-16(2)3)24-12-11-22-19(25)17-8-6-9-18(14-17)26-4;/h6,8-9,14,16H,5,7,10-13,15H2,1-4H3,(H,22,25)(H2,21,23,24);1H
InChIKeyWVRAKZWAFBVFMB-UHFFFAOYSA-N
XLogP2.66
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 52.66
H-Bond Donors ≤ 53
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'}

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Related Compounds

N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111240135
N-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111397660
N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111644953
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111250826
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 110944029
N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111224433
N-[2-[[N'-(3-butoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239039
N-[2-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111416279
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111683515
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110973731
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111188269

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111401656) is N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCNC(=O)c1cccc(OC)c1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is WVRAKZWAFBVFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-5-21-20(23-10-7-13-27-15-16(2)3)24-12-11-22-19(25)17-8-6-9-18(14-17)26-4;/h6,8-9,14,16H,5,7,10-13,15H2,1-4H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.66, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111401656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).