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

C20H27BrIN5O2 — CID 111922620

IUPACN-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccco1)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C20H26BrN5O2.HI/c1-2-22-20(24-11-10-23-19(27)18-8-5-13-28-18)25-15-9-12-26(14-15)17-7-4-3-6-16(17)21;/h3-8,13,15H,2,9-12,14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyFIJTVJCHHIVVHL-UHFFFAOYSA-N
MW576.28 g/mol
LogP3.22
Rot. Bonds7

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

N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111922620) has the molecular formula C20H27BrIN5O2 and a molecular weight of 576.28 g/mol. Its IUPAC name is N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111922620
Molecular FormulaC20H27BrIN5O2
Molecular Weight576.28 g/mol
Exact Mass575.04
IUPAC NameN-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)c1ccco1)NC1CCN(c2ccccc2Br)C1.I
InChIInChI=1S/C20H26BrN5O2.HI/c1-2-22-20(24-11-10-23-19(27)18-8-5-13-28-18)25-15-9-12-26(14-15)17-7-4-3-6-16(17)21;/h3-8,13,15H,2,9-12,14H2,1H3,(H,23,27)(H2,22,24,25);1H
InChIKeyFIJTVJCHHIVVHL-UHFFFAOYSA-N
XLogP3.22
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.28
LogP ≤ 53.22
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-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922212
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 111917467
N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110991324
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine
CID 111922261
N-[2-[[(cyclohexylamino)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110958203
3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111922421
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111922492
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922258
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111994831
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111922478
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111922620) is N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\CCNC(=O)c1ccco1)NC1CCN(c2ccccc2Br)C1.I.
What is the InChIKey of N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is FIJTVJCHHIVVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2.HI/c1-2-22-20(24-11-10-23-19(27)18-8-5-13-28-18)25-15-9-12-26(14-15)17-7-4-3-6-16(17)21;/h3-8,13,15H,2,9-12,14H2,1H3,(H,23,27)(H2,22,24,25);1H.
What are the key properties of N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 576.28 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111922620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).