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

C21H29ClN6O — CID 111740780

IUPACN-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H29ClN6O/c1-4-23-21(28-11-9-16(14-28)17-12-25-27(3)13-17)24-10-8-20(29)26-19-7-5-6-18(22)15(19)2/h5-7,12-13,16H,4,8-11,14H2,1-3H3,(H,23,24)(H,26,29)
InChIKeyFAHZAYWUCBZKPV-UHFFFAOYSA-N
MW416.96 g/mol
LogP3.17
Rot. Bonds6

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

N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide (PubChem CID 111740780) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide
PubChem CID111740780
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide
SMILESCCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCC(c2cnn(C)c2)C1
InChIInChI=1S/C21H29ClN6O/c1-4-23-21(28-11-9-16(14-28)17-12-25-27(3)13-17)24-10-8-20(29)26-19-7-5-6-18(22)15(19)2/h5-7,12-13,16H,4,8-11,14H2,1-3H3,(H,23,24)(H,26,29)
InChIKeyFAHZAYWUCBZKPV-UHFFFAOYSA-N
XLogP3.17
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.17
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'}

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(3-morpholin-4-ylpyrrolidin-1-yl)methylidene]amino]propanamide
CID 111726029
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]propanamide
CID 111207614
N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111740733
3,4-dichloro-N-[2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111742502
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995683
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111742839
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111743131
N'-[3-(4-chlorophenyl)propyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742833
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111743125
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111742776
2-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111741699
N-ethyl-N'-[2-(2-methylphenoxy)ethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742755

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide (CID 111740780) is N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide is CCN/C(=N\CCC(=O)Nc1cccc(Cl)c1C)N1CCC(c2cnn(C)c2)C1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide?
The InChIKey is FAHZAYWUCBZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O/c1-4-23-21(28-11-9-16(14-28)17-12-25-27(3)13-17)24-10-8-20(29)26-19-7-5-6-18(22)15(19)2/h5-7,12-13,16H,4,8-11,14H2,1-3H3,(H,23,24)(H,26,29).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide?
N-(3-chloro-2-methylphenyl)-3-[[ethylamino-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide has a molecular weight of 416.96 g/mol, XLogP of 3.17, 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-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methylidene]amino]propanamide is sourced from PubChem (CID 111740780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).