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

C19H31BrIN5O — CID 111262054

IUPAC3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C19H30BrN5O.HI/c1-3-21-19(24-14-17-9-6-12-25(17)4-2)23-11-10-22-18(26)15-7-5-8-16(20)13-15;/h5,7-8,13,17H,3-4,6,9-12,14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyVVRYHMJZZHPEGH-UHFFFAOYSA-N
MW552.30 g/mol
LogP2.84
Rot. Bonds8

About 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide

3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111262054) has the molecular formula C19H31BrIN5O and a molecular weight of 552.30 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111262054
Molecular FormulaC19H31BrIN5O
Molecular Weight552.30 g/mol
Exact Mass551.08
IUPAC Name3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1cccc(Br)c1.I
InChIInChI=1S/C19H30BrN5O.HI/c1-3-21-19(24-14-17-9-6-12-25(17)4-2)23-11-10-22-18(26)15-7-5-8-16(20)13-15;/h5,7-8,13,17H,3-4,6,9-12,14H2,1-2H3,(H,22,26)(H2,21,23,24);1H
InChIKeyVVRYHMJZZHPEGH-UHFFFAOYSA-N
XLogP2.84
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.30
LogP ≤ 52.84
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-chloro-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111260458
N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111260910
N-(5-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111261722
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111263070
3-[2-[[N-ethyl-N'-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633765
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(3-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111664989
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-(3-methoxyphenyl)ethyl]guanidine
CID 111261899
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111259168
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055632

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111262054) is 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCNC(=O)c1cccc(Br)c1.I.
What is the InChIKey of 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is VVRYHMJZZHPEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O.HI/c1-3-21-19(24-14-17-9-6-12-25(17)4-2)23-11-10-22-18(26)15-7-5-8-16(20)13-15;/h5,7-8,13,17H,3-4,6,9-12,14H2,1-2H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 552.30 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111262054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).