N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

C26H34IN5O2 — CID 111341276

IUPACN-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C26H33N5O2.HI/c1-2-27-26(28-14-7-15-31-16-13-21-9-3-4-11-23(21)31)29-19-20-8-5-10-22(18-20)30-25(32)24-12-6-17-33-24;/h3-5,8-11,13,16,18,24H,2,6-7,12,14-15,17,19H2,1H3,(H,30,32)(H2,27,28,29);1H
InChIKeyPTDQKEIBVVRBDH-UHFFFAOYSA-N
MW575.50 g/mol
LogP4.52
Rot. Bonds9

About N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide

N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (PubChem CID 111341276) has the molecular formula C26H34IN5O2 and a molecular weight of 575.50 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
PubChem CID111341276
Molecular FormulaC26H34IN5O2
Molecular Weight575.50 g/mol
Exact Mass575.18
IUPAC NameN-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCn1ccc2ccccc21.I
InChIInChI=1S/C26H33N5O2.HI/c1-2-27-26(28-14-7-15-31-16-13-21-9-3-4-11-23(21)31)29-19-20-8-5-10-22(18-20)30-25(32)24-12-6-17-33-24;/h3-5,8-11,13,16,18,24H,2,6-7,12,14-15,17,19H2,1H3,(H,30,32)(H2,27,28,29);1H
InChIKeyPTDQKEIBVVRBDH-UHFFFAOYSA-N
XLogP4.52
TPSA79.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.50
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide with MolForge

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Related Compounds

N-[3-[[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111341154
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[ethylamino-[3-(2-oxoazepan-1-yl)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111347853
N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111627349
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111407799
N-[3-[[[[2-(3-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111357775
N-[3-[[[(cyclopentylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110990212
N-[3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111004921
N-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111193227
N-[3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111349393

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide (CID 111341276) is N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCn1ccc2ccccc21.I.
What is the InChIKey of N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
The InChIKey is PTDQKEIBVVRBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.HI/c1-2-27-26(28-14-7-15-31-16-13-21-9-3-4-11-23(21)31)29-19-20-8-5-10-22(18-20)30-25(32)24-12-6-17-33-24;/h3-5,8-11,13,16,18,24H,2,6-7,12,14-15,17,19H2,1H3,(H,30,32)(H2,27,28,29);1H.
What are the key properties of N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide?
N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 4.52, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(3-indol-1-ylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide is sourced from PubChem (CID 111341276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).