N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

C26H35N5O2 — CID 111412310

IUPACN-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C26H35N5O2/c1-4-19(3)25(33)30-22-9-6-8-21(16-22)18-29-26(27-5-2)28-17-20-11-13-23(14-12-20)31-15-7-10-24(31)32/h6,8-9,11-14,16,19H,4-5,7,10,15,17-18H2,1-3H3,(H,30,33)(H2,27,28,29)
InChIKeyWMDALVAOHSDCHZ-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.05
Rot. Bonds9

About N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide

N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (PubChem CID 111412310) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
PubChem CID111412310
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C26H35N5O2/c1-4-19(3)25(33)30-22-9-6-8-21(16-22)18-29-26(27-5-2)28-17-20-11-13-23(14-12-20)31-15-7-10-24(31)32/h6,8-9,11-14,16,19H,4-5,7,10,15,17-18H2,1-3H3,(H,30,33)(H2,27,28,29)
InChIKeyWMDALVAOHSDCHZ-UHFFFAOYSA-N
XLogP4.05
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.05
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

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413938
1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111798369
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
N-[3-[[[ethylamino-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111929444
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412938
1-ethyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941347
2-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24622415
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412709
methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162475
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111833642

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide (CID 111412310) is N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)C(C)CC)c1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
The InChIKey is WMDALVAOHSDCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-4-19(3)25(33)30-22-9-6-8-21(16-22)18-29-26(27-5-2)28-17-20-11-13-23(14-12-20)31-15-7-10-24(31)32/h6,8-9,11-14,16,19H,4-5,7,10,15,17-18H2,1-3H3,(H,30,33)(H2,27,28,29).
What are the key properties of N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide?
N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide has a molecular weight of 449.60 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[[4-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylbutanamide is sourced from PubChem (CID 111412310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).