(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone

C17H25NO3 — CID 116557438

IUPAC(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)C2CCC(N)CC2)cc1OCC
InChIInChI=1S/C17H25NO3/c1-3-20-15-10-7-13(11-16(15)21-4-2)17(19)12-5-8-14(18)9-6-12/h7,10-12,14H,3-6,8-9,18H2,1-2H3
InChIKeyCJRBPNPHDJWIDR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.18
Rot. Bonds6

About (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone

(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone (PubChem CID 116557438) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone.

Molecular Properties

Compound Name(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone
PubChem CID116557438
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)C2CCC(N)CC2)cc1OCC
InChIInChI=1S/C17H25NO3/c1-3-20-15-10-7-13(11-16(15)21-4-2)17(19)12-5-8-14(18)9-6-12/h7,10-12,14H,3-6,8-9,18H2,1-2H3
InChIKeyCJRBPNPHDJWIDR-UHFFFAOYSA-N
XLogP3.18
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-amino-4-ethoxyphenyl)-cyclopropylmethanone
CID 82152472
(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone
CID 82263872
(4-ethoxy-3-methylphenyl)-piperidin-4-ylmethanone
CID 82295897
N-(4-aminocyclohexyl)-3-ethoxy-4-propoxybenzamide
CID 119477535
cyclohexyl-(3,4-dipropoxyphenyl)methanone
CID 82550226
bis(3,4-diethoxyphenyl)methanone
CID 135325793
(4-aminopiperidin-1-yl)-(4-ethoxy-3-methoxyphenyl)methanone
CID 82043489
ethyl 3,4-diethoxybenzoate
CID 586407
2-(cyclopropylmethylamino)-1-(3,4-diethoxyphenyl)ethanone
CID 116557746
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
(1R,6S)-6-(3,4-diethoxybenzoyl)cyclohex-3-ene-1-carboxylic acid
CID 10925192
2-cyclopropyl-1-(3,4-diethoxyphenyl)propan-1-one
CID 83154555

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone?
The IUPAC name of (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone (CID 116557438) is (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone.
What is the SMILES notation for (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone?
The canonical SMILES for (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone is CCOc1ccc(C(=O)C2CCC(N)CC2)cc1OCC.
What is the InChIKey of (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone?
The InChIKey is CJRBPNPHDJWIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-15-10-7-13(11-16(15)21-4-2)17(19)12-5-8-14(18)9-6-12/h7,10-12,14H,3-6,8-9,18H2,1-2H3.
What are the key properties of (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone?
(4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone has a molecular weight of 291.39 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)-(3,4-diethoxyphenyl)methanone is sourced from PubChem (CID 116557438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).