1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid

C20H27NO4 — CID 6536916

IUPAC1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid
SMILESC(=C1\CCCCC1N1CCC1)\c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C16H21N.C4H6O4/c1-2-7-14(8-3-1)13-15-9-4-5-10-16(15)17-11-6-12-17;5-3(6)1-2-4(7)8/h1-3,7-8,13,16H,4-6,9-12H2;1-2H2,(H,5,6)(H,7,8)/b15-13+;
InChIKeyIEXXCIWKNWOEKZ-GVYCEHEKSA-N
MW345.44 g/mol
LogP3.65
Rot. Bonds5

About 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid

1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid (PubChem CID 6536916) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid.

Molecular Properties

Compound Name1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid
PubChem CID6536916
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid
SMILESC(=C1\CCCCC1N1CCC1)\c1ccccc1.O=C(O)CCC(=O)O
InChIInChI=1S/C16H21N.C4H6O4/c1-2-7-14(8-3-1)13-15-9-4-5-10-16(15)17-11-6-12-17;5-3(6)1-2-4(7)8/h1-3,7-8,13,16H,4-6,9-12H2;1-2H2,(H,5,6)(H,7,8)/b15-13+;
InChIKeyIEXXCIWKNWOEKZ-GVYCEHEKSA-N
XLogP3.65
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4,4-Diphenylbut-3-enyl)azetidin-3-yl]acetic acid
CID 46907384
N,N-Dibenzyl-L-aspartic acid
CID 21141101
4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butanoic acid
CID 2823123
2-(1-(Diphenylmethyl)azetidin-3-yl)acetic acid hydrochloride
CID 145867440
2-[1-(Diphenylmethyl)azetidin-3-yl]acetic acid
CID 65069335
2-[1-(4,4-Diphenylbut-3-enyl)azetidin-2-yl]acetic acid
CID 46703626
1-(2-Benzylidenecyclohexyl)azetidine;butanedioic acid
CID 55771
1-[(2Z)-2-benzylidenecyclohexyl]azetidine;butanedioic acid
CID 6435465
1-(3-Phenylpropyl)azetidine-2-carboxylic acid
CID 9815846
Butanedioate;bis(6-phenylhexan-3-yl(tripropyl)azanium)
CID 20494495
2-(Dibenzylamino)butanedioic acid
CID 21997048
(2R)-1-(3-phenylpropyl)azetidine-2-carboxylic acid
CID 54268826

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid?
The IUPAC name of 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid (CID 6536916) is 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid.
What is the SMILES notation for 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid?
The canonical SMILES for 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid is C(=C1\CCCCC1N1CCC1)\c1ccccc1.O=C(O)CCC(=O)O.
What is the InChIKey of 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid?
The InChIKey is IEXXCIWKNWOEKZ-GVYCEHEKSA-N. The full InChI is InChI=1S/C16H21N.C4H6O4/c1-2-7-14(8-3-1)13-15-9-4-5-10-16(15)17-11-6-12-17;5-3(6)1-2-4(7)8/h1-3,7-8,13,16H,4-6,9-12H2;1-2H2,(H,5,6)(H,7,8)/b15-13+;.
What are the key properties of 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid?
1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid has a molecular weight of 345.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-benzylidenecyclohexyl]azetidine;butanedioic acid is sourced from PubChem (CID 6536916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).