N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

C22H36N4O3 — CID 111709691

IUPACN-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(OC)C(C)(C)C
InChIInChI=1S/C22H36N4O3/c1-6-23-21(25-15-19(28-5)22(2,3)4)24-14-16-9-7-10-17(13-16)26-20(27)18-11-8-12-29-18/h7,9-10,13,18-19H,6,8,11-12,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyNVXJGKZNFLGSHJ-UHFFFAOYSA-N
MW404.56 g/mol
LogP2.92
Rot. Bonds8

About N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111709691) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111709691
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(OC)C(C)(C)C
InChIInChI=1S/C22H36N4O3/c1-6-23-21(25-15-19(28-5)22(2,3)4)24-14-16-9-7-10-17(13-16)26-20(27)18-11-8-12-29-18/h7,9-10,13,18-19H,6,8,11-12,14-15H2,1-5H3,(H,26,27)(H2,23,24,25)
InChIKeyNVXJGKZNFLGSHJ-UHFFFAOYSA-N
XLogP2.92
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 52.92
H-Bond Donors ≤ 53
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-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide 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

N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111250637
N-[3-[[[[(2-tert-butyloxan-3-yl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111623425
N-[3-[[[ethylamino-[2-(4-fluorophenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111677853
N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111686344
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111931514
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111900989
N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111244658

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111709691) is N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCC(OC)C(C)(C)C.
What is the InChIKey of N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is NVXJGKZNFLGSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-6-23-21(25-15-19(28-5)22(2,3)4)24-14-16-9-7-10-17(13-16)26-20(27)18-11-8-12-29-18/h7,9-10,13,18-19H,6,8,11-12,14-15H2,1-5H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[(2-methoxy-3,3-dimethylbutyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111709691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).