ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C23H35N5O4 — CID 111328988

IUPACethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H35N5O4/c1-3-24-22(27-18-10-12-28(13-11-18)23(30)31-4-2)25-16-17-7-5-8-19(15-17)26-21(29)20-9-6-14-32-20/h5,7-8,15,18,20H,3-4,6,9-14,16H2,1-2H3,(H,26,29)(H2,24,25,27)
InChIKeySBDQVVCHQFLXNI-UHFFFAOYSA-N
MW445.56 g/mol
LogP2.48
Rot. Bonds7

About ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328988) has the molecular formula C23H35N5O4 and a molecular weight of 445.56 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328988
Molecular FormulaC23H35N5O4
Molecular Weight445.56 g/mol
Exact Mass445.27
IUPAC Nameethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCN(C(=O)OCC)CC1
InChIInChI=1S/C23H35N5O4/c1-3-24-22(27-18-10-12-28(13-11-18)23(30)31-4-2)25-16-17-7-5-8-19(15-17)26-21(29)20-9-6-14-32-20/h5,7-8,15,18,20H,3-4,6,9-14,16H2,1-2H3,(H,26,29)(H2,24,25,27)
InChIKeySBDQVVCHQFLXNI-UHFFFAOYSA-N
XLogP2.48
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[N'-[[3-(cyclopentanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328483
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111017382
N-[3-[[[ethylamino-[(4-methylcyclohexyl)amino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111256464
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111140943
ethyl 4-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328040
N-[3-[[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111140942
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111900989
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111328988) is ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NC1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is SBDQVVCHQFLXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O4/c1-3-24-22(27-18-10-12-28(13-11-18)23(30)31-4-2)25-16-17-7-5-8-19(15-17)26-21(29)20-9-6-14-32-20/h5,7-8,15,18,20H,3-4,6,9-14,16H2,1-2H3,(H,26,29)(H2,24,25,27).
What are the key properties of ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).