3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid

C22H33NO5 — CID 134124514

IUPAC3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
SMILESCN(C)CCCOC1CCCCC1Cc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H29NO.C4H4O4/c1-19(2)13-8-14-20-18-12-7-6-11-17(18)15-16-9-4-3-5-10-16;5-3(6)1-2-4(7)8/h3-5,9-10,17-18H,6-8,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZSIVSARIMLCFTL-WLHGVMLRSA-N
MW391.51 g/mol
LogP3.47
Rot. Bonds9

About 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid

3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid (PubChem CID 134124514) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
PubChem CID134124514
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
SMILESCN(C)CCCOC1CCCCC1Cc1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H29NO.C4H4O4/c1-19(2)13-8-14-20-18-12-7-6-11-17(18)15-16-9-4-3-5-10-16;5-3(6)1-2-4(7)8/h3-5,9-10,17-18H,6-8,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZSIVSARIMLCFTL-WLHGVMLRSA-N
XLogP3.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid
CID 134114611
3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
CID 76908772
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
[(1R,2R)-2-[3-(dimethylamino)propyl-methylamino]cyclohexyl] benzoate
CID 24837155
(5,6-dibenzylcyclopentadecyl) propanoate
CID 175150185
[(1S,2S)-2-[(dimethylamino)methyl]cyclohexyl] (E)-3-phenylprop-2-enoate
CID 7721930
2-(3-phenylpropoxy)cyclopentane-1-carboxylic acid
CID 114989996
2-(2-phenylmethoxycyclopentyl)acetic acid
CID 115040131
(Z)-but-2-enedioic acid;trans-(1R,2R)-2-N-benzyl-1-N,1-N-dimethylcyclopentane-1,2-diamine
CID 70590961
[(1R,2S)-2-[(dimethylamino)methyl]cyclohexyl] benzoate
CID 44722542
1-[(3S,4S)-3-benzyl-4-(cyclopropylmethoxy)piperidin-1-yl]-2-(dimethylamino)ethanone
CID 97477683
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
CID 19883668

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
The IUPAC name of 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid (CID 134124514) is 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
The canonical SMILES for 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid is CN(C)CCCOC1CCCCC1Cc1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
The InChIKey is ZSIVSARIMLCFTL-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H29NO.C4H4O4/c1-19(2)13-8-14-20-18-12-7-6-11-17(18)15-16-9-4-3-5-10-16;5-3(6)1-2-4(7)8/h3-5,9-10,17-18H,6-8,11-15H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid?
3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid has a molecular weight of 391.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylcyclohexyl)oxy-N,N-dimethylpropan-1-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 134124514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).