3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide

C19H30BrN5O — CID 111922421

IUPAC3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C19H30BrN5O/c1-3-11-22-18(26)9-12-23-19(21-4-2)24-15-10-13-25(14-15)17-8-6-5-7-16(17)20/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyLVPISNAJVGBLJC-UHFFFAOYSA-N
MW424.39 g/mol
LogP2.50
Rot. Bonds8

About 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide

3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide (PubChem CID 111922421) has the molecular formula C19H30BrN5O and a molecular weight of 424.39 g/mol. Its IUPAC name is 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
PubChem CID111922421
Molecular FormulaC19H30BrN5O
Molecular Weight424.39 g/mol
Exact Mass423.16
IUPAC Name3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC1CCN(c2ccccc2Br)C1
InChIInChI=1S/C19H30BrN5O/c1-3-11-22-18(26)9-12-23-19(21-4-2)24-15-10-13-25(14-15)17-8-6-5-7-16(17)20/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyLVPISNAJVGBLJC-UHFFFAOYSA-N
XLogP2.50
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-propylguanidine
CID 111922261
3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111917879
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[3-(dimethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111922492
N-[2-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111922620
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-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922258
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111922691
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109395298
N-[1-(2-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide;dihydrochloride
CID 119884373
2-[[N-[1-(2-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111922426
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-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111922478

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The IUPAC name of 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide (CID 111922421) is 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide is CCCNC(=O)CC/N=C(\NCC)NC1CCN(c2ccccc2Br)C1.
What is the InChIKey of 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The InChIKey is LVPISNAJVGBLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O/c1-3-11-22-18(26)9-12-23-19(21-4-2)24-15-10-13-25(14-15)17-8-6-5-7-16(17)20/h5-8,15H,3-4,9-14H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide has a molecular weight of 424.39 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide is sourced from PubChem (CID 111922421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).