(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride

C17H29Cl2N3O2 — CID 120797271

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCN(CCCNC(=O)[C@@H]1CC[C@H](CN)O1)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-2-20(14-7-4-3-5-8-14)12-6-11-19-17(21)16-10-9-15(13-18)22-16;;/h3-5,7-8,15-16H,2,6,9-13,18H2,1H3,(H,19,21);2*1H/t15-,16+;;/m1../s1
InChIKeyQPZCHYYFNAFBNK-AFMFUHLNSA-N
MW378.34 g/mol
LogP2.37
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120797271) has the molecular formula C17H29Cl2N3O2 and a molecular weight of 378.34 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120797271
Molecular FormulaC17H29Cl2N3O2
Molecular Weight378.34 g/mol
Exact Mass377.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride
SMILESCCN(CCCNC(=O)[C@@H]1CC[C@H](CN)O1)c1ccccc1.Cl.Cl
InChIInChI=1S/C17H27N3O2.2ClH/c1-2-20(14-7-4-3-5-8-14)12-6-11-19-17(21)16-10-9-15(13-18)22-16;;/h3-5,7-8,15-16H,2,6,9-13,18H2,1H3,(H,19,21);2*1H/t15-,16+;;/m1../s1
InChIKeyQPZCHYYFNAFBNK-AFMFUHLNSA-N
XLogP2.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[2-(N-ethyl-2-methylanilino)ethyl]oxolane-2-carboxamide
CID 120798364
(2S,5R)-5-(aminomethyl)-N-[3-(diethylamino)propyl]oxolane-2-carboxamide
CID 120796832
(2S,5R)-5-(aminomethyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]oxolane-2-carboxamide;hydrochloride
CID 120789211
(2S,5R)-5-(aminomethyl)-N-ethyl-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782647
(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
CID 120782639
4-amino-N-[3-(N-ethylanilino)propyl]oxolane-3-carboxamide
CID 66237884
3-(N-ethylanilino)propylurea
CID 112708177
N-[3-(N-ethylanilino)propyl]pyrrolidine-3-carboxamide
CID 63005189
(2S,5R)-5-(aminomethyl)-N-[3-(benzylamino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
CID 120790955
N-[3-(N-ethylanilino)propyl]pyrrolidine-2-carboxamide
CID 60717546
(2S,5R)-5-(aminomethyl)-N-(2-methoxy-2-phenylethyl)oxolane-2-carboxamide;hydrochloride
CID 120785607
N-[3-(N-ethylanilino)propyl]piperidine-2-carboxamide
CID 61259552

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride (CID 120797271) is (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride is CCN(CCCNC(=O)[C@@H]1CC[C@H](CN)O1)c1ccccc1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is QPZCHYYFNAFBNK-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H27N3O2.2ClH/c1-2-20(14-7-4-3-5-8-14)12-6-11-19-17(21)16-10-9-15(13-18)22-16;;/h3-5,7-8,15-16H,2,6,9-13,18H2,1H3,(H,19,21);2*1H/t15-,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 378.34 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(N-ethylanilino)propyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120797271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).