(2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride

C17H27Cl2N3O3 — CID 120799689

IUPAC(2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(NC3CCOCC3)cc2)O1
InChIInChI=1S/C17H25N3O3.2ClH/c18-11-15-5-6-16(23-15)17(21)20-13-3-1-12(2-4-13)19-14-7-9-22-10-8-14;;/h1-4,14-16,19H,5-11,18H2,(H,20,21);2*1H/t15-,16+;;/m1../s1
InChIKeyLFWXZKAJEXIUAX-AFMFUHLNSA-N
MW392.33 g/mol
LogP2.57
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120799689) has the molecular formula C17H27Cl2N3O3 and a molecular weight of 392.33 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120799689
Molecular FormulaC17H27Cl2N3O3
Molecular Weight392.33 g/mol
Exact Mass391.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(NC3CCOCC3)cc2)O1
InChIInChI=1S/C17H25N3O3.2ClH/c18-11-15-5-6-16(23-15)17(21)20-13-3-1-12(2-4-13)19-14-7-9-22-10-8-14;;/h1-4,14-16,19H,5-11,18H2,(H,20,21);2*1H/t15-,16+;;/m1../s1
InChIKeyLFWXZKAJEXIUAX-AFMFUHLNSA-N
XLogP2.57
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801765
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(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-[4-(carbamoylamino)phenyl]oxolane-2-carboxamide
CID 120785402
(2S,5R)-5-(aminomethyl)-N-(4-methylphenyl)oxolane-2-carboxamide
CID 120782708
(2S,5R)-5-(aminomethyl)-N-[4-(oxolan-3-yloxy)phenyl]oxolane-2-carboxamide
CID 120794518
(2S,5R)-5-(aminomethyl)-N-[4-(morpholine-4-carbonyl)phenyl]oxolane-2-carboxamide
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(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887
(2S,5R)-5-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide;hydrochloride
CID 120782540
(2S,5R)-5-(aminomethyl)-N-[4-(1H-pyrazol-5-yl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120782490
(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride (CID 120799689) is (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)Nc2ccc(NC3CCOCC3)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is LFWXZKAJEXIUAX-AFMFUHLNSA-N. The full InChI is InChI=1S/C17H25N3O3.2ClH/c18-11-15-5-6-16(23-15)17(21)20-13-3-1-12(2-4-13)19-14-7-9-22-10-8-14;;/h1-4,14-16,19H,5-11,18H2,(H,20,21);2*1H/t15-,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[4-(oxan-4-ylamino)phenyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120799689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).