3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide

C21H26ClN5O — CID 109463830

IUPAC3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H26ClN5O/c1-2-24-21(25-13-15-5-3-6-16(11-15)20(23)28)26-18-9-10-27(14-18)19-8-4-7-17(22)12-19/h3-8,11-12,18H,2,9-10,13-14H2,1H3,(H2,23,28)(H2,24,25,26)
InChIKeyOIIHGIHPUUNGTJ-UHFFFAOYSA-N
MW399.93 g/mol
LogP2.77
Rot. Bonds6

About 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide

3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide (PubChem CID 109463830) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
PubChem CID109463830
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H26ClN5O/c1-2-24-21(25-13-15-5-3-6-16(11-15)20(23)28)26-18-9-10-27(14-18)19-8-4-7-17(22)12-19/h3-8,11-12,18H,2,9-10,13-14H2,1H3,(H2,23,28)(H2,24,25,26)
InChIKeyOIIHGIHPUUNGTJ-UHFFFAOYSA-N
XLogP2.77
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 52.77
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-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109462792
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 109463420
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109463620
3-[[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111919954
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109463422
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
3-[[[ethylamino-[(5-oxo-1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111913582
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 109463788
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463429

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide (CID 109463830) is 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1cccc(C(N)=O)c1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
The InChIKey is OIIHGIHPUUNGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-2-24-21(25-13-15-5-3-6-16(11-15)20(23)28)26-18-9-10-27(14-18)19-8-4-7-17(22)12-19/h3-8,11-12,18H,2,9-10,13-14H2,1H3,(H2,23,28)(H2,24,25,26).
What are the key properties of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide?
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide has a molecular weight of 399.93 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 109463830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).