4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C19H31ClIN5O — CID 111260458

IUPAC4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1ccc(Cl)cc1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-3-21-19(24-14-17-6-5-13-25(17)4-2)23-12-11-22-18(26)15-7-9-16(20)10-8-15;/h7-10,17H,3-6,11-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyQJYHMFONTJWVRC-UHFFFAOYSA-N
MW507.85 g/mol
LogP2.73
Rot. Bonds8

About 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111260458) has the molecular formula C19H31ClIN5O and a molecular weight of 507.85 g/mol. Its IUPAC name is 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111260458
Molecular FormulaC19H31ClIN5O
Molecular Weight507.85 g/mol
Exact Mass507.13
IUPAC Name4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1ccc(Cl)cc1.I
InChIInChI=1S/C19H30ClN5O.HI/c1-3-21-19(24-14-17-6-5-13-25(17)4-2)23-12-11-22-18(26)15-7-9-16(20)10-8-15;/h7-10,17H,3-6,11-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyQJYHMFONTJWVRC-UHFFFAOYSA-N
XLogP2.73
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.85
LogP ≤ 52.73
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

N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111260910
3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111262054
4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111261305
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111263070
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111262190
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111261352
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111262645
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111664989
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111262057
N-[2-[bis(ethylamino)methylideneamino]ethyl]-4-chlorobenzamide
CID 138994545

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111260458) is 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1ccc(Cl)cc1.I.
What is the InChIKey of 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is QJYHMFONTJWVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClN5O.HI/c1-3-21-19(24-14-17-6-5-13-25(17)4-2)23-12-11-22-18(26)15-7-9-16(20)10-8-15;/h7-10,17H,3-6,11-14H2,1-2H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 507.85 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111260458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).