N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C22H28ClN5O — CID 111131008

IUPACN-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN5O/c1-2-24-21(25-15-17-8-10-19(23)11-9-17)26-16-18-6-5-7-20(14-18)27-22(29)28-12-3-4-13-28/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeyYENVRFWXTNFENI-UHFFFAOYSA-N
MW413.95 g/mol
LogP4.22
Rot. Bonds6

About N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 111131008) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID111131008
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC NameN-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCc1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN5O/c1-2-24-21(25-15-17-8-10-19(23)11-9-17)26-16-18-6-5-7-20(14-18)27-22(29)28-12-3-4-13-28/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,27,29)(H2,24,25,26)
InChIKeyYENVRFWXTNFENI-UHFFFAOYSA-N
XLogP4.22
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
N-[3-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110979512
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111943467
N-[3-[[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 109430428
N-[3-[[[ethylamino-[(3-pentan-3-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111676298
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111224063
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 110976854
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111130691
N-[3-[[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111373261
N-[3-[[[ethylamino-[(2-methyl-2-phenylpropyl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111948564
N-[3-[[[ethylamino-[2-(4-methylphenyl)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111622670

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 111131008) is N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)N2CCCC2)c1)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is YENVRFWXTNFENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O/c1-2-24-21(25-15-17-8-10-19(23)11-9-17)26-16-18-6-5-7-20(14-18)27-22(29)28-12-3-4-13-28/h5-11,14H,2-4,12-13,15-16H2,1H3,(H,27,29)(H2,24,25,26).
What are the key properties of N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 413.95 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[(4-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 111131008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).