N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

C23H37N5O2 — CID 111738990

IUPACN-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)N1CCC(C)(C)C1
InChIInChI=1S/C23H37N5O2/c1-4-24-22(28-11-9-23(2,3)18-28)25-17-19-6-5-7-20(16-19)26-21(29)8-10-27-12-14-30-15-13-27/h5-7,16H,4,8-15,17-18H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyAURAFCNKIJXPEV-UHFFFAOYSA-N
MW415.58 g/mol
LogP2.54
Rot. Bonds7

About N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide

N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (PubChem CID 111738990) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
PubChem CID111738990
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC NameN-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)N1CCC(C)(C)C1
InChIInChI=1S/C23H37N5O2/c1-4-24-22(28-11-9-23(2,3)18-28)25-17-19-6-5-7-20(16-19)26-21(29)8-10-27-12-14-30-15-13-27/h5-7,16H,4,8-15,17-18H2,1-3H3,(H,24,25)(H,26,29)
InChIKeyAURAFCNKIJXPEV-UHFFFAOYSA-N
XLogP2.54
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.54
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-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111739513
N-[3-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide;hydroiodide
CID 111580379
N-[3-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111943393
N-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111360103
N-[3-[[[ethylamino-(1-phenylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 110948108
N-[3-[[[amino(anilino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 110925915
2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 111738976
N-[3-[[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]methyl]phenyl]butanamide
CID 111738800
N-[3-[[[amino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide
CID 111054305
N-ethyl-3,3-dimethyl-N'-[[3-(methylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111739564
N-[3-[[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111210260

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide (CID 111738990) is N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is CCN/C(=N\Cc1cccc(NC(=O)CCN2CCOCC2)c1)N1CCC(C)(C)C1.
What is the InChIKey of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
The InChIKey is AURAFCNKIJXPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-4-24-22(28-11-9-23(2,3)18-28)25-17-19-6-5-7-20(16-19)26-21(29)8-10-27-12-14-30-15-13-27/h5-7,16H,4,8-15,17-18H2,1-3H3,(H,24,25)(H,26,29).
What are the key properties of N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide?
N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide has a molecular weight of 415.58 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenyl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 111738990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).