1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone

C22H27NO — CID 71881523

IUPAC1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CNC2(c3ccccc3)CCC2)c1C
InChIInChI=1S/C22H27NO/c1-15-13-16(2)21(18(4)24)17(3)20(15)14-23-22(11-8-12-22)19-9-6-5-7-10-19/h5-7,9-10,13,23H,8,11-12,14H2,1-4H3
InChIKeyMPTOUXZPZXVJSZ-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.98
Rot. Bonds5

About 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone

1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone (PubChem CID 71881523) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone
PubChem CID71881523
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CNC2(c3ccccc3)CCC2)c1C
InChIInChI=1S/C22H27NO/c1-15-13-16(2)21(18(4)24)17(3)20(15)14-23-22(11-8-12-22)19-9-6-5-7-10-19/h5-7,9-10,13,23H,8,11-12,14H2,1-4H3
InChIKeyMPTOUXZPZXVJSZ-UHFFFAOYSA-N
XLogP4.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;azane;N-ethyl-1-phenylcyclohexan-1-amine
CID 19095095
N-benzyl-1-phenylcyclohexan-1-amine
CID 76851721
2-[(1-phenylcyclohexyl)amino]acetic acid;hydrochloride
CID 175015594
ethyl 2-[(1-phenylcyclohexyl)amino]acetate
CID 97355903
1-(2,4,6-trimethyl-3-prop-2-enylphenyl)ethanone
CID 20647497
2-ethoxy-N-(1-phenylcyclobutyl)acetamide
CID 52571502
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl]-1H-pyrrole-3-carboxylate
CID 51273218
ethyl N-(1-phenylcyclopentyl)carbamate
CID 110445044
methyl 2-methyl-4-[[(1-phenylcyclopropyl)amino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 154844777
N-(4-methyl-3-pyridinyl)-2-[(1-phenylcyclohexyl)amino]acetamide
CID 154725397
1,3-dimethyl-5-[[(1-phenylcyclopropyl)amino]methyl]benzimidazol-2-one
CID 46981978
2-hydroxy-2-phenyl-N-(1-phenylcyclobutyl)acetamide
CID 110883240

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone (CID 71881523) is 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone is CC(=O)c1c(C)cc(C)c(CNC2(c3ccccc3)CCC2)c1C.
What is the InChIKey of 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone?
The InChIKey is MPTOUXZPZXVJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-15-13-16(2)21(18(4)24)17(3)20(15)14-23-22(11-8-12-22)19-9-6-5-7-10-19/h5-7,9-10,13,23H,8,11-12,14H2,1-4H3.
What are the key properties of 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone?
1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone has a molecular weight of 321.46 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-trimethyl-3-[[(1-phenylcyclobutyl)amino]methyl]phenyl]ethanone is sourced from PubChem (CID 71881523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).