1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid

C19H27NO3 — CID 70345093

IUPAC1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid
SMILESCC(C)N(CCc1ccc(C2(C(=O)O)CC(=O)C2)cc1)C(C)C
InChIInChI=1S/C19H27NO3/c1-13(2)20(14(3)4)10-9-15-5-7-16(8-6-15)19(18(22)23)11-17(21)12-19/h5-8,13-14H,9-12H2,1-4H3,(H,22,23)
InChIKeySMJCTLWCNWTBGW-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.03
Rot. Bonds7

About 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid

1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid (PubChem CID 70345093) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid
PubChem CID70345093
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid
SMILESCC(C)N(CCc1ccc(C2(C(=O)O)CC(=O)C2)cc1)C(C)C
InChIInChI=1S/C19H27NO3/c1-13(2)20(14(3)4)10-9-15-5-7-16(8-6-15)19(18(22)23)11-17(21)12-19/h5-8,13-14H,9-12H2,1-4H3,(H,22,23)
InChIKeySMJCTLWCNWTBGW-UHFFFAOYSA-N
XLogP3.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid (CID 70345093) is 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid is CC(C)N(CCc1ccc(C2(C(=O)O)CC(=O)C2)cc1)C(C)C.
What is the InChIKey of 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid?
The InChIKey is SMJCTLWCNWTBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-13(2)20(14(3)4)10-9-15-5-7-16(8-6-15)19(18(22)23)11-17(21)12-19/h5-8,13-14H,9-12H2,1-4H3,(H,22,23).
What are the key properties of 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid?
1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid has a molecular weight of 317.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[di(propan-2-yl)amino]ethyl]phenyl]-3-oxocyclobutane-1-carboxylic acid is sourced from PubChem (CID 70345093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).