1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid

C21H30N2O4 — CID 171358000

IUPAC1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid
SMILESC1=CC[C@@H](CNC2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2.C2H2O4/c1-3-7-17(8-4-1)15-20-19-11-13-21(14-12-19)16-18-9-5-2-6-10-18;3-1(4)2(5)6/h1-3,5-6,9-10,17,19-20H,4,7-8,11-16H2;(H,3,4)(H,5,6)/t17-;/m1./s1
InChIKeyFKLVXNSFVAHIQF-UNTBIKODSA-N
MW374.48 g/mol
LogP2.75
Rot. Bonds5

About 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid

1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid (PubChem CID 171358000) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid.

Molecular Properties

Compound Name1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid
PubChem CID171358000
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid
SMILESC1=CC[C@@H](CNC2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H28N2.C2H2O4/c1-3-7-17(8-4-1)15-20-19-11-13-21(14-12-19)16-18-9-5-2-6-10-18;3-1(4)2(5)6/h1-3,5-6,9-10,17,19-20H,4,7-8,11-16H2;(H,3,4)(H,5,6)/t17-;/m1./s1
InChIKeyFKLVXNSFVAHIQF-UNTBIKODSA-N
XLogP2.75
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;N-(2-phenylethyl)cycloheptanamine
CID 16248606
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
2-cyclohexyl-3,4-dihydro-1H-isoquinoline;oxalic acid
CID 23724275
(E)-but-2-enedioic acid;N-[(3-methylphenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411147
(E)-but-2-enedioic acid;N-[(3-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411178
(E)-but-2-enedioic acid;N-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411184
(E)-but-2-enedioic acid;N-[(2-fluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411214
(E)-but-2-enedioic acid;N-[(2,4-difluorophenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411490
1-(2-fluorobenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide oxalate
CID 2903381
N-benzyl-1-(3-methylbutanoyl)-N-(2-phenylethyl)-4-piperidinamine oxalate
CID 2912084
4-(1-Azepanyl)-1'-benzyl-1,4'-bipiperidine oxalate
CID 2912655
1-Benzyl-4-bicyclo[2.2.1]hept-5-en-2-ylmethyl-piperazine
CID 11948878

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid?
The IUPAC name of 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid (CID 171358000) is 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid.
What is the SMILES notation for 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid?
The canonical SMILES for 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid is C1=CC[C@@H](CNC2CCN(Cc3ccccc3)CC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid?
The InChIKey is FKLVXNSFVAHIQF-UNTBIKODSA-N. The full InChI is InChI=1S/C19H28N2.C2H2O4/c1-3-7-17(8-4-1)15-20-19-11-13-21(14-12-19)16-18-9-5-2-6-10-18;3-1(4)2(5)6/h1-3,5-6,9-10,17,19-20H,4,7-8,11-16H2;(H,3,4)(H,5,6)/t17-;/m1./s1.
What are the key properties of 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid?
1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid has a molecular weight of 374.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-amine;oxalic acid is sourced from PubChem (CID 171358000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).