4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride

C21H35Cl2N3O2 — CID 120942638

IUPAC4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride
SMILESCCN(CC1CCN(Cc2ccccc2)C1)C(=O)C1(CN)CCOCC1.Cl.Cl
InChIInChI=1S/C21H33N3O2.2ClH/c1-2-24(20(25)21(17-22)9-12-26-13-10-21)16-19-8-11-23(15-19)14-18-6-4-3-5-7-18;;/h3-7,19H,2,8-17,22H2,1H3;2*1H
InChIKeyWTXFQVDYBZSVON-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.96
Rot. Bonds7

About 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride

4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride (PubChem CID 120942638) has the molecular formula C21H35Cl2N3O2 and a molecular weight of 432.44 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride
PubChem CID120942638
Molecular FormulaC21H35Cl2N3O2
Molecular Weight432.44 g/mol
Exact Mass431.21
IUPAC Name4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride
SMILESCCN(CC1CCN(Cc2ccccc2)C1)C(=O)C1(CN)CCOCC1.Cl.Cl
InChIInChI=1S/C21H33N3O2.2ClH/c1-2-24(20(25)21(17-22)9-12-26-13-10-21)16-19-8-11-23(15-19)14-18-6-4-3-5-7-18;;/h3-7,19H,2,8-17,22H2,1H3;2*1H
InChIKeyWTXFQVDYBZSVON-UHFFFAOYSA-N
XLogP2.96
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyloxane-4-carboxamide;hydrochloride
CID 120932569
4-(aminomethyl)-N-(1-benzylpiperidin-4-yl)-N-methyloxane-4-carboxamide
CID 120941164
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyl-2-methylpropanamide;dihydrochloride
CID 119897569
4-(aminomethyl)-N-(cyclopropylmethyl)-N-ethyloxane-4-carboxamide
CID 63956780
2-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethylpropanamide
CID 77143822
4-(aminomethyl)-N-(cyclobutylmethyl)-N-ethyloxane-4-carboxamide
CID 107397896
1-amino-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-methylcyclohexane-1-carboxamide;dihydrochloride
CID 119884983
4-(aminomethyl)-N-[(2-chlorophenyl)methyl]-N-ethyloxane-4-carboxamide;hydrochloride
CID 120924213
N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyl-1,5-dimethylpyrrole-2-carboxamide
CID 71989448
(2S)-2-amino-N-[[(3R)-1-benzylpiperidin-3-yl]methyl]-N-ethylpropanamide
CID 96553063
4-(aminomethyl)-N-methyl-N-phenyloxane-4-carboxamide;hydrochloride
CID 120916942
4-(aminomethyl)-N-ethyl-N-(oxolan-2-ylmethyl)oxane-4-carboxamide;hydrochloride
CID 120927937

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride (CID 120942638) is 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride is CCN(CC1CCN(Cc2ccccc2)C1)C(=O)C1(CN)CCOCC1.Cl.Cl.
What is the InChIKey of 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride?
The InChIKey is WTXFQVDYBZSVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.2ClH/c1-2-24(20(25)21(17-22)9-12-26-13-10-21)16-19-8-11-23(15-19)14-18-6-4-3-5-7-18;;/h3-7,19H,2,8-17,22H2,1H3;2*1H.
What are the key properties of 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride?
4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride has a molecular weight of 432.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[(1-benzylpyrrolidin-3-yl)methyl]-N-ethyloxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120942638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).