(2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone

C20H31NO2 — CID 57098277

IUPAC(2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone
SMILESCCOc1ccccc1C(=O)C1CCCC(NCC(C)C)CC1
InChIInChI=1S/C20H31NO2/c1-4-23-19-11-6-5-10-18(19)20(22)16-8-7-9-17(13-12-16)21-14-15(2)3/h5-6,10-11,15-17,21H,4,7-9,12-14H2,1-3H3
InChIKeyVBDAFAPMYNLATA-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.46
Rot. Bonds7

About (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone

(2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone (PubChem CID 57098277) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone
PubChem CID57098277
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone
SMILESCCOc1ccccc1C(=O)C1CCCC(NCC(C)C)CC1
InChIInChI=1S/C20H31NO2/c1-4-23-19-11-6-5-10-18(19)20(22)16-8-7-9-17(13-12-16)21-14-15(2)3/h5-6,10-11,15-17,21H,4,7-9,12-14H2,1-3H3
InChIKeyVBDAFAPMYNLATA-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethoxyphenyl)-(3-methylcyclohexyl)methanone
CID 62801545
(2-ethoxyphenyl)-(4-ethylcyclohexyl)methanone
CID 65395371
2-(cyclopropylamino)-1-(2-ethoxyphenyl)ethanone
CID 82102218
(4-butylcyclohexyl)-(2-ethoxyphenyl)methanone
CID 114971124
(4-propan-2-ylcyclohexyl)-(2-propoxyphenyl)methanone
CID 104659305
[(2R,6R)-2,6-dimethylpiperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 40537881
cyclopentyl-[2-(methoxymethoxy)phenyl]methanone
CID 10082767
cis-(1S,3R)-3-[(2-ethoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120677160
N-[2-(cycloheptylamino)ethyl]-2-ethoxybenzamide;hydrochloride
CID 119620937
4-[(2-ethoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60809553
2-cyclopentyl-1-(2-ethoxyphenyl)ethanone
CID 115533350
1-[2-[(2S)-3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 1248675

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone (CID 57098277) is (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone is CCOc1ccccc1C(=O)C1CCCC(NCC(C)C)CC1.
What is the InChIKey of (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone?
The InChIKey is VBDAFAPMYNLATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-23-19-11-6-5-10-18(19)20(22)16-8-7-9-17(13-12-16)21-14-15(2)3/h5-6,10-11,15-17,21H,4,7-9,12-14H2,1-3H3.
What are the key properties of (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone?
(2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone has a molecular weight of 317.47 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-(2-methylpropylamino)cycloheptyl]methanone is sourced from PubChem (CID 57098277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).