4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

C21H30IN5O — CID 111389998

IUPAC4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1ccc(C(N)=O)cc1)c1ccccc1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-26(19-8-5-4-6-9-19)15-7-14-24-21(23-2)25-16-17-10-12-18(13-11-17)20(22)27;/h4-6,8-13H,3,7,14-16H2,1-2H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyILSKQOPEUGNHCV-UHFFFAOYSA-N
MW495.41 g/mol
LogP2.99
Rot. Bonds9

About 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide

4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111389998) has the molecular formula C21H30IN5O and a molecular weight of 495.41 g/mol. Its IUPAC name is 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111389998
Molecular FormulaC21H30IN5O
Molecular Weight495.41 g/mol
Exact Mass495.15
IUPAC Name4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCN(CCCN/C(=N\C)NCc1ccc(C(N)=O)cc1)c1ccccc1.I
InChIInChI=1S/C21H29N5O.HI/c1-3-26(19-8-5-4-6-9-19)15-7-14-24-21(23-2)25-16-17-10-12-18(13-11-17)20(22)27;/h4-6,8-13H,3,7,14-16H2,1-2H3,(H2,22,27)(H2,23,24,25);1H
InChIKeyILSKQOPEUGNHCV-UHFFFAOYSA-N
XLogP2.99
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 52.99
H-Bond Donors ≤ 53
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

4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111198841
N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111390183
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
N-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111390290
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111390258
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
N-[4-[2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111390259
1-[3-(N-ethylanilino)propyl]-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111768030
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111389877
methyl 6-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111390152
N-[3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111390070
3-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111390255

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111389998) is 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is CCN(CCCN/C(=N\C)NCc1ccc(C(N)=O)cc1)c1ccccc1.I.
What is the InChIKey of 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is ILSKQOPEUGNHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.HI/c1-3-26(19-8-5-4-6-9-19)15-7-14-24-21(23-2)25-16-17-10-12-18(13-11-17)20(22)27;/h4-6,8-13H,3,7,14-16H2,1-2H3,(H2,22,27)(H2,23,24,25);1H.
What are the key properties of 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide?
4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111389998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).