N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

C23H30N4O2 — CID 111900989

IUPACN-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C23H30N4O2/c1-3-24-23(25-15-18-8-4-7-17(2)13-18)26-16-19-9-5-10-20(14-19)27-22(28)21-11-6-12-29-21/h4-5,7-10,13-14,21H,3,6,11-12,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyCAWGRYDVRVYNDQ-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.37
Rot. Bonds7

About N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111900989) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111900989
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C23H30N4O2/c1-3-24-23(25-15-18-8-4-7-17(2)13-18)26-16-19-9-5-10-20(14-19)27-22(28)21-11-6-12-29-21/h4-5,7-10,13-14,21H,3,6,11-12,15-16H2,1-2H3,(H,27,28)(H2,24,25,26)
InChIKeyCAWGRYDVRVYNDQ-UHFFFAOYSA-N
XLogP3.37
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.37
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

N-[3-[[[ethylamino-[(4-methylphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111244658
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-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[ethylamino-[(3-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111250637
N-[3-[[[ethylamino-[(5-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111898990
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111259071
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[(3-methylphenyl)methylcarbamoylamino]methyl]phenyl]oxolane-2-carboxamide
CID 47758963
N-[3-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111174265
N-[3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111603062

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111900989) is N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is CCN/C(=N\Cc1cccc(C)c1)NCc1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is CAWGRYDVRVYNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-3-24-23(25-15-18-8-4-7-17(2)13-18)26-16-19-9-5-10-20(14-19)27-22(28)21-11-6-12-29-21/h4-5,7-10,13-14,21H,3,6,11-12,15-16H2,1-2H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111900989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).