N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C19H25BrIN5O2 — CID 111922212

IUPACN-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C19H24BrN5O2.HI/c1-21-19(23-10-9-22-18(26)17-7-4-12-27-17)24-14-8-11-25(13-14)16-6-3-2-5-15(16)20;/h2-7,12,14H,8-11,13H2,1H3,(H,22,26)(H2,21,23,24);1H
InChIKeyHPZMAKBUIPKMAD-UHFFFAOYSA-N
MW562.25 g/mol
LogP2.83
Rot. Bonds6

About N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111922212) has the molecular formula C19H25BrIN5O2 and a molecular weight of 562.25 g/mol. Its IUPAC name is N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111922212
Molecular FormulaC19H25BrIN5O2
Molecular Weight562.25 g/mol
Exact Mass561.02
IUPAC NameN-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)c1ccco1)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C19H24BrN5O2.HI/c1-21-19(23-10-9-22-18(26)17-7-4-12-27-17)24-14-8-11-25(13-14)16-6-3-2-5-15(16)20;/h2-7,12,14H,8-11,13H2,1H3,(H,22,26)(H2,21,23,24);1H
InChIKeyHPZMAKBUIPKMAD-UHFFFAOYSA-N
XLogP2.83
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.25
LogP ≤ 52.83
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'}

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Related Compounds

N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922620
N-[2-[[N-[1-(3-chlorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 109463312
N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111316939
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111922422
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111922426
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111922711
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-propan-2-ylacetamide
CID 119150786
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-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111922237
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111922593

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111922212) is N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1ccco1)NC1CCN(c2ccccc2Br)C1.I.
What is the InChIKey of N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is HPZMAKBUIPKMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O2.HI/c1-21-19(23-10-9-22-18(26)17-7-4-12-27-17)24-14-8-11-25(13-14)16-6-3-2-5-15(16)20;/h2-7,12,14H,8-11,13H2,1H3,(H,22,26)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 562.25 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111922212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).