2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one

C21H25NO2 — CID 101057458

IUPAC2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
SMILESCOc1ccc(NC(c2ccccc2)C2CCCCCC2=O)cc1
InChIInChI=1S/C21H25NO2/c1-24-18-14-12-17(13-15-18)22-21(16-8-4-2-5-9-16)19-10-6-3-7-11-20(19)23/h2,4-5,8-9,12-15,19,21-22H,3,6-7,10-11H2,1H3
InChIKeyVSPIVWAUBRIQTH-UHFFFAOYSA-N
MW323.44 g/mol
LogP5.00
Rot. Bonds5

About 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one

2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one (PubChem CID 101057458) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
PubChem CID101057458
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
SMILESCOc1ccc(NC(c2ccccc2)C2CCCCCC2=O)cc1
InChIInChI=1S/C21H25NO2/c1-24-18-14-12-17(13-15-18)22-21(16-8-4-2-5-9-16)19-10-6-3-7-11-20(19)23/h2,4-5,8-9,12-15,19,21-22H,3,6-7,10-11H2,1H3
InChIKeyVSPIVWAUBRIQTH-UHFFFAOYSA-N
XLogP5.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one
CID 102346346
(2R)-2-[(R)-(4-chloroanilino)-phenylmethyl]cyclohexan-1-one
CID 851711
2-[(2,5-dimethoxyanilino)-naphthalen-2-ylmethyl]cyclohexan-1-one
CID 23737658
(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
CID 102075036
(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
CID 139241341
2-[(naphthalen-2-ylamino)-pyridin-3-ylmethyl]cyclohexan-1-one
CID 14448780
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
(2R)-2-[(S)-hydroxy(phenyl)methyl]cycloheptan-1-one
CID 12754674
2-[anilino-(2-chlorophenyl)methyl]cyclohexan-1-one
CID 74412349

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one?
The IUPAC name of 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one (CID 101057458) is 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one.
What is the SMILES notation for 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one?
The canonical SMILES for 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one is COc1ccc(NC(c2ccccc2)C2CCCCCC2=O)cc1.
What is the InChIKey of 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one?
The InChIKey is VSPIVWAUBRIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-24-18-14-12-17(13-15-18)22-21(16-8-4-2-5-9-16)19-10-6-3-7-11-20(19)23/h2,4-5,8-9,12-15,19,21-22H,3,6-7,10-11H2,1H3.
What are the key properties of 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one?
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one has a molecular weight of 323.44 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one is sourced from PubChem (CID 101057458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).