4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide

C22H30N2O5 — CID 142783105

IUPAC4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCOCC(=O)NCC(C)(C)c1ccc(C2(OC)CC(C(N)=O)=CC=C2OC)cc1
InChIInChI=1S/C22H30N2O5/c1-21(2,14-24-19(25)13-27-3)16-7-9-17(10-8-16)22(29-5)12-15(20(23)26)6-11-18(22)28-4/h6-11H,12-14H2,1-5H3,(H2,23,26)(H,24,25)
InChIKeyNFSXGDSMDCCXST-UHFFFAOYSA-N
MW402.49 g/mol
LogP1.91
Rot. Bonds9

About 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide

4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 142783105) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID142783105
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCOCC(=O)NCC(C)(C)c1ccc(C2(OC)CC(C(N)=O)=CC=C2OC)cc1
InChIInChI=1S/C22H30N2O5/c1-21(2,14-24-19(25)13-27-3)16-7-9-17(10-8-16)22(29-5)12-15(20(23)26)6-11-18(22)28-4/h6-11H,12-14H2,1-5H3,(H2,23,26)(H,24,25)
InChIKeyNFSXGDSMDCCXST-UHFFFAOYSA-N
XLogP1.91
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 122158208
(2S)-2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 125532140
(2R)-2-(2-fluorophenyl)-2-methoxy-N-[2-(6-oxo-1H-pyridin-3-yl)ethyl]propanamide
CID 125532141
2,6-dimethyl-6-(phenylmethoxymethyl)-N-prop-2-enyloxane-2-carboxamide
CID 13647277
N-[2-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348450
N-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 51348599
N-[2-(2-aminoethoxy)ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 58219008
N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 58219011
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 58219015
5-methyl-4-oxo-N-[2-[2-[(Z)-4-oxonon-6-enoxy]ethoxy]ethyl]-5-phenylfuran-2-carboxamide
CID 58219016
N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092865
N-[2-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy]ethoxy]ethyl]-5-methyl-4-oxo-5-phenylfuran-2-carboxamide
CID 67092912

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide (CID 142783105) is 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide is COCC(=O)NCC(C)(C)c1ccc(C2(OC)CC(C(N)=O)=CC=C2OC)cc1.
What is the InChIKey of 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is NFSXGDSMDCCXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-21(2,14-24-19(25)13-27-3)16-7-9-17(10-8-16)22(29-5)12-15(20(23)26)6-11-18(22)28-4/h6-11H,12-14H2,1-5H3,(H2,23,26)(H,24,25).
What are the key properties of 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide?
4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 402.49 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-5-[4-[1-[(2-methoxyacetyl)amino]-2-methylpropan-2-yl]phenyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142783105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).