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

C23H30ClN5O — CID 109462792

IUPAC3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NC2CCN(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C23H30ClN5O/c1-3-25-22(30)18-8-5-7-17(13-18)15-27-23(26-4-2)28-20-11-12-29(16-20)21-10-6-9-19(24)14-21/h5-10,13-14,20H,3-4,11-12,15-16H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyNTCKPFAPRUBAAP-UHFFFAOYSA-N
MW427.98 g/mol
LogP3.42
Rot. Bonds7

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

3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (PubChem CID 109462792) has the molecular formula C23H30ClN5O and a molecular weight of 427.98 g/mol. Its IUPAC name is 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
PubChem CID109462792
Molecular FormulaC23H30ClN5O
Molecular Weight427.98 g/mol
Exact Mass427.21
IUPAC Name3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(C/N=C(\NCC)NC2CCN(c3cccc(Cl)c3)C2)c1
InChIInChI=1S/C23H30ClN5O/c1-3-25-22(30)18-8-5-7-17(13-18)15-27-23(26-4-2)28-20-11-12-29(16-20)21-10-6-9-19(24)14-21/h5-10,13-14,20H,3-4,11-12,15-16H2,1-2H3,(H,25,30)(H2,26,27,28)
InChIKeyNTCKPFAPRUBAAP-UHFFFAOYSA-N
XLogP3.42
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 53.42
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]benzamide
CID 109463830
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
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
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
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
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109463476
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 109463237

Frequently Asked Questions

What is the IUPAC name of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The IUPAC name of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide (CID 109462792) is 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide.
What is the SMILES notation for 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The canonical SMILES for 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide is CCNC(=O)c1cccc(C/N=C(\NCC)NC2CCN(c3cccc(Cl)c3)C2)c1.
What is the InChIKey of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
The InChIKey is NTCKPFAPRUBAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O/c1-3-25-22(30)18-8-5-7-17(13-18)15-27-23(26-4-2)28-20-11-12-29(16-20)21-10-6-9-19(24)14-21/h5-10,13-14,20H,3-4,11-12,15-16H2,1-2H3,(H,25,30)(H2,26,27,28).
What are the key properties of 3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide?
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide has a molecular weight of 427.98 g/mol, XLogP of 3.42, 7 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]-N-ethylbenzamide is sourced from PubChem (CID 109462792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).