4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid

C18H23BrN2O3 — CID 22032720

IUPAC4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23BrN2O3/c1-3-20(4-2)17(22)15-7-5-13(6-8-15)16(19)14-9-11-21(12-10-14)18(23)24/h5-8H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyDOXQSEZNINDHMF-UHFFFAOYSA-N
MW395.30 g/mol
LogP4.05
Rot. Bonds4

About 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid

4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid (PubChem CID 22032720) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
PubChem CID22032720
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(C(Br)=C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C18H23BrN2O3/c1-3-20(4-2)17(22)15-7-5-13(6-8-15)16(19)14-9-11-21(12-10-14)18(23)24/h5-8H,3-4,9-12H2,1-2H3,(H,23,24)
InChIKeyDOXQSEZNINDHMF-UHFFFAOYSA-N
XLogP4.05
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[bromo-[4-[2-hydroxyethyl(methyl)carbamoyl]phenyl]methylidene]piperidine-1-carboxylic acid
CID 66697176
4-[bromo-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
CID 67092079
4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 69475946
4-[(1-benzylpiperidin-4-ylidene)-bromomethyl]-N,N-diethylbenzamide;4-[bromo(piperidin-4-ylidene)methyl]-N,N-diethylbenzamide;dichloromethane
CID 159372011
(4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid
CID 135307979
4-(4-acetylpiperazine-1-carbonyl)-N,N-diethylbenzamide
CID 109046463
4-[bromo-[1-[3-(oxan-2-yloxy)propyl]piperidin-4-ylidene]methyl]-N,N-diethylbenzamide
CID 58835354
4-[bromo-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-ylidene]methyl]benzoic acid
CID 10834544
N,N-diethyl-4-[[1-(3-methylbut-2-enyl)piperidin-4-ylidene]-phenylmethyl]benzamide
CID 10549849
4-[(1-benzylpiperidin-4-ylidene)-(4-chlorophenyl)methyl]-N,N-diethylbenzamide
CID 23435903
4-[ethyl(2-methylpropyl)carbamoyl]benzoic acid
CID 43452953
CID 174412487
CID 174412487

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid?
The IUPAC name of 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid (CID 22032720) is 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid is CCN(CC)C(=O)c1ccc(C(Br)=C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid?
The InChIKey is DOXQSEZNINDHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-3-20(4-2)17(22)15-7-5-13(6-8-15)16(19)14-9-11-21(12-10-14)18(23)24/h5-8H,3-4,9-12H2,1-2H3,(H,23,24).
What are the key properties of 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid?
4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid has a molecular weight of 395.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid is sourced from PubChem (CID 22032720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).