N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide

C21H32ClN5O2 — CID 111726029

IUPACN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H32ClN5O2/c1-3-23-21(27-10-8-17(15-27)26-11-13-29-14-12-26)24-9-7-20(28)25-19-6-4-5-18(22)16(19)2/h4-6,17H,3,7-15H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyOOBYZHGCABKTQS-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.35
Rot. Bonds6

About N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide

N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide (PubChem CID 111726029) has the molecular formula C21H32ClN5O2 and a molecular weight of 421.97 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide
PubChem CID111726029
Molecular FormulaC21H32ClN5O2
Molecular Weight421.97 g/mol
Exact Mass421.22
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C21H32ClN5O2/c1-3-23-21(27-10-8-17(15-27)26-11-13-29-14-12-26)24-9-7-20(28)25-19-6-4-5-18(22)16(19)2/h4-6,17H,3,7-15H2,1-2H3,(H,23,24)(H,25,28)
InChIKeyOOBYZHGCABKTQS-UHFFFAOYSA-N
XLogP2.35
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111726816
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111740780
N-ethyl-3-morpholin-4-yl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728740
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
CID 111207614
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-phenylacetamide
CID 111726933
N-(3-chloro-2-methylphenyl)-3-[[(cyclopropylamino)-(ethylamino)methylidene]amino]propanamide
CID 110988564
2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111727310
N-[2-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111726482
N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725884
N-(3-chloro-2-methylphenyl)-3-[[N-ethyl-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110972210
N-ethyl-N'-[2-(4-methylphenyl)sulfanylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726852
N-ethyl-N'-[(6-methyl-2-pyridinyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728068

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide (CID 111726029) is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide is CCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide?
The InChIKey is OOBYZHGCABKTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O2/c1-3-23-21(27-10-8-17(15-27)26-11-13-29-14-12-26)24-9-7-20(28)25-19-6-4-5-18(22)16(19)2/h4-6,17H,3,7-15H2,1-2H3,(H,23,24)(H,25,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide has a molecular weight of 421.97 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide is sourced from PubChem (CID 111726029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).