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

C21H27BrIN5O — CID 111909364

IUPAC3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H26BrN5O.HI/c1-23-21(25-12-11-24-20(28)16-6-5-7-17(22)14-16)26-18-10-13-27(15-18)19-8-3-2-4-9-19;/h2-9,14,18H,10-13,15H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeySVNRDVYTJWBWAM-UHFFFAOYSA-N
MW572.29 g/mol
LogP3.24
Rot. Bonds6

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

3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111909364) has the molecular formula C21H27BrIN5O and a molecular weight of 572.29 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111909364
Molecular FormulaC21H27BrIN5O
Molecular Weight572.29 g/mol
Exact Mass571.04
IUPAC Name3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1cccc(Br)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C21H26BrN5O.HI/c1-23-21(25-12-11-24-20(28)16-6-5-7-17(22)14-16)26-18-10-13-27(15-18)19-8-3-2-4-9-19;/h2-9,14,18H,10-13,15H2,1H3,(H,24,28)(H2,23,25,26);1H
InChIKeySVNRDVYTJWBWAM-UHFFFAOYSA-N
XLogP3.24
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.29
LogP ≤ 53.24
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

3-methyl-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide
CID 111924083
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
tert-butyl N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]carbamate
CID 111911081
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111917752
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910478
N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
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2-chloro-N-[2-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111923312
N-ethyl-3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111923467
N-[2-[[N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111925430
N-methyl-4-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111909258
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111909364) is 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccc(Br)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is SVNRDVYTJWBWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O.HI/c1-23-21(25-12-11-24-20(28)16-6-5-7-17(22)14-16)26-18-10-13-27(15-18)19-8-3-2-4-9-19;/h2-9,14,18H,10-13,15H2,1H3,(H,24,28)(H2,23,25,26);1H.
What are the key properties of 3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
3-bromo-N-[2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 572.29 g/mol, XLogP of 3.24, 6 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'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111909364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).