(1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid

C28H32N2O4 — CID 68910564

IUPAC(1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid
SMILESC[C@@H](NC[C@H]1CCN(Cc2ccccc2)C1)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H28N2.C4H4O4/c1-19(23-13-7-11-22-10-5-6-12-24(22)23)25-16-21-14-15-26(18-21)17-20-8-3-2-4-9-20;5-3(6)1-2-4(7)8/h2-13,19,21,25H,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,21-;/m1./s1
InChIKeyZEDONONJHDLBPL-HYLJMZGCSA-N
MW460.57 g/mol
LogP4.72
Rot. Bonds8

About (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid

(1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid (PubChem CID 68910564) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid
PubChem CID68910564
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid
SMILESC[C@@H](NC[C@H]1CCN(Cc2ccccc2)C1)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H28N2.C4H4O4/c1-19(23-13-7-11-22-10-5-6-12-24(22)23)25-16-21-14-15-26(18-21)17-20-8-3-2-4-9-20;5-3(6)1-2-4(7)8/h2-13,19,21,25H,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,21-;/m1./s1
InChIKeyZEDONONJHDLBPL-HYLJMZGCSA-N
XLogP4.72
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobut-2-enoic acid
CID 59178634
(1R)-N-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
CID 68913856
(1R)-N-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;dihydrochloride
CID 68913855
5-[[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]methyl]furan-2-carboxylic acid
CID 59178665
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-(1-naphthalen-1-ylethyl)acetamide
CID 111442554
N-[(1-benzylpyrrolidin-3-yl)methyl]propanamide
CID 56990100
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832
(1-benzylpyrrolidin-3-yl)methylurea
CID 119030980
methyl 4-[[2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]morpholin-4-yl]methyl]benzoate
CID 122507072
1-(1-benzylpyrrolidin-3-yl)-N-ethylpropan-2-amine
CID 83980661
N-[(1-benzylpyrrolidin-3-yl)methyl]propan-1-amine
CID 14280885
(1R)-N-[[1-[(2-chlorophenyl)methyl]-4-phenylpiperidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
CID 59178527

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid?
The IUPAC name of (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid (CID 68910564) is (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid.
What is the SMILES notation for (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid?
The canonical SMILES for (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid is C[C@@H](NC[C@H]1CCN(Cc2ccccc2)C1)c1cccc2ccccc12.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid?
The InChIKey is ZEDONONJHDLBPL-HYLJMZGCSA-N. The full InChI is InChI=1S/C24H28N2.C4H4O4/c1-19(23-13-7-11-22-10-5-6-12-24(22)23)25-16-21-14-15-26(18-21)17-20-8-3-2-4-9-20;5-3(6)1-2-4(7)8/h2-13,19,21,25H,14-18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t19-,21-;/m1./s1.
What are the key properties of (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid?
(1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid has a molecular weight of 460.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;(E)-but-2-enedioic acid is sourced from PubChem (CID 68910564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).