2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

C17H27BrIN5O2 — CID 111922426

IUPAC2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C17H26BrN5O2.HI/c1-19-17(21-11-16(24)20-8-10-25-2)22-13-7-9-23(12-13)15-6-4-3-5-14(15)18;/h3-6,13H,7-12H2,1-2H3,(H,20,24)(H2,19,21,22);1H
InChIKeyCZAQMSDBINFHIQ-UHFFFAOYSA-N
MW540.24 g/mol
LogP1.57
Rot. Bonds7

About 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111922426) has the molecular formula C17H27BrIN5O2 and a molecular weight of 540.24 g/mol. Its IUPAC name is 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
PubChem CID111922426
Molecular FormulaC17H27BrIN5O2
Molecular Weight540.24 g/mol
Exact Mass539.04
IUPAC Name2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C17H26BrN5O2.HI/c1-19-17(21-11-16(24)20-8-10-25-2)22-13-7-9-23(12-13)15-6-4-3-5-14(15)18;/h3-6,13H,7-12H2,1-2H3,(H,20,24)(H2,19,21,22);1H
InChIKeyCZAQMSDBINFHIQ-UHFFFAOYSA-N
XLogP1.57
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.24
LogP ≤ 51.57
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'}

Analyze 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 111910035
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylacetamide
CID 119150786
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111922459
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111922227
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111922581
1-[(3R)-1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-methoxyethyl)urea
CID 96523423
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922212
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111922237
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111917752
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111922426) is 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)NC1CCN(c2ccccc2Br)C1.I.
What is the InChIKey of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
The InChIKey is CZAQMSDBINFHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN5O2.HI/c1-19-17(21-11-16(24)20-8-10-25-2)22-13-7-9-23(12-13)15-6-4-3-5-14(15)18;/h3-6,13H,7-12H2,1-2H3,(H,20,24)(H2,19,21,22);1H.
What are the key properties of 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide?
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 540.24 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111922426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).