N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide

C21H29IN4O3 — CID 111250826

IUPACN-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-22-21(25-15-16-7-5-9-18(13-16)27-2)24-12-11-23-20(26)17-8-6-10-19(14-17)28-3;/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyKIJBGGCNXIXIJA-UHFFFAOYSA-N
MW512.39 g/mol
LogP2.81
Rot. Bonds9

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

N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (PubChem CID 111250826) has the molecular formula C21H29IN4O3 and a molecular weight of 512.39 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
PubChem CID111250826
Molecular FormulaC21H29IN4O3
Molecular Weight512.39 g/mol
Exact Mass512.13
IUPAC NameN-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCCNC(=O)c1cccc(OC)c1.I
InChIInChI=1S/C21H28N4O3.HI/c1-4-22-21(25-15-16-7-5-9-18(13-16)27-2)24-12-11-23-20(26)17-8-6-10-19(14-17)28-3;/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,23,26)(H2,22,24,25);1H
InChIKeyKIJBGGCNXIXIJA-UHFFFAOYSA-N
XLogP2.81
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 52.81
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-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111232651
N-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111939497
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111420687
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111250531
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111249191
N-[2-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111217295
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-(2-ethoxyethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 75420924
N-ethyl-3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111181509

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide (CID 111250826) is N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCNC(=O)c1cccc(OC)c1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
The InChIKey is KIJBGGCNXIXIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3.HI/c1-4-22-21(25-15-16-7-5-9-18(13-16)27-2)24-12-11-23-20(26)17-8-6-10-19(14-17)28-3;/h5-10,13-14H,4,11-12,15H2,1-3H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide has a molecular weight of 512.39 g/mol, XLogP of 2.81, 9 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-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide;hydroiodide is sourced from PubChem (CID 111250826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).