3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide

C19H30BrN5O — CID 111917879

IUPAC3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H30BrN5O/c1-3-11-22-18(26)9-12-23-19(21-4-2)24-16-10-13-25(14-16)17-7-5-15(20)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyHZSNZSWGSZBYDL-UHFFFAOYSA-N
MW424.39 g/mol
LogP2.50
Rot. Bonds8

About 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide

3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide (PubChem CID 111917879) has the molecular formula C19H30BrN5O and a molecular weight of 424.39 g/mol. Its IUPAC name is 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
PubChem CID111917879
Molecular FormulaC19H30BrN5O
Molecular Weight424.39 g/mol
Exact Mass423.16
IUPAC Name3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
SMILESCCCNC(=O)CC/N=C(\NCC)NC1CCN(c2ccc(Br)cc2)C1
InChIInChI=1S/C19H30BrN5O/c1-3-11-22-18(26)9-12-23-19(21-4-2)24-16-10-13-25(14-16)17-7-5-15(20)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,26)(H2,21,23,24)
InChIKeyHZSNZSWGSZBYDL-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

3-[[[[1-(2-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111922421
methyl 6-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]hexanoate
CID 111917815
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917830
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
N,N-diethyl-3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propanamide
CID 111910441
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111924177
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150551
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111918179
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110989532
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111917942
3-[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-cyclopentylpropanamide;hydroiodide
CID 111917710
3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111925003

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The IUPAC name of 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide (CID 111917879) is 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide is CCCNC(=O)CC/N=C(\NCC)NC1CCN(c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
The InChIKey is HZSNZSWGSZBYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BrN5O/c1-3-11-22-18(26)9-12-23-19(21-4-2)24-16-10-13-25(14-16)17-7-5-15(20)6-8-17/h5-8,16H,3-4,9-14H2,1-2H3,(H,22,26)(H2,21,23,24).
What are the key properties of 3-[[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide?
3-[[[[1-(4-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-(4-bromophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propylpropanamide is sourced from PubChem (CID 111917879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).