N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

C23H36N4O4 — CID 111407799

IUPACN-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCOCC1CCCO1
InChIInChI=1S/C23H36N4O4/c1-2-24-23(25-11-6-12-29-17-20-9-4-13-30-20)26-16-18-7-3-8-19(15-18)27-22(28)21-10-5-14-31-21/h3,7-8,15,20-21H,2,4-6,9-14,16-17H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyCFBMWPLOWHWAFB-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.44
Rot. Bonds11

About N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide

N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (PubChem CID 111407799) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
PubChem CID111407799
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC NameN-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCOCC1CCCO1
InChIInChI=1S/C23H36N4O4/c1-2-24-23(25-11-6-12-29-17-20-9-4-13-30-20)26-16-18-7-3-8-19(15-18)27-22(28)21-10-5-14-31-21/h3,7-8,15,20-21H,2,4-6,9-14,16-17H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyCFBMWPLOWHWAFB-UHFFFAOYSA-N
XLogP2.44
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111408611
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111407718
N-[3-[[bis(ethylamino)methylideneamino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110918381
N-[3-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111004921
N-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111627349
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408721
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 110952624
N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111178604
N-[3-[[[(benzylamino)-(ethylamino)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 110952623
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide (CID 111407799) is N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is CCN/C(=N\Cc1cccc(NC(=O)C2CCCO2)c1)NCCCOCC1CCCO1.
What is the InChIKey of N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
The InChIKey is CFBMWPLOWHWAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-2-24-23(25-11-6-12-29-17-20-9-4-13-30-20)26-16-18-7-3-8-19(15-18)27-22(28)21-10-5-14-31-21/h3,7-8,15,20-21H,2,4-6,9-14,16-17H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide?
N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide has a molecular weight of 432.57 g/mol, XLogP of 2.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 111407799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).