N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride

C26H34ClN3O4 — CID 69474028

IUPACN-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
SMILESCCOc1cc(C(CCN(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.Cl
InChIInChI=1S/C26H33N3O4.ClH/c1-5-33-23-15-18(11-12-22(23)32-4)21(13-14-28(2)3)29-16-19-7-6-8-20(24(19)26(29)31)27-25(30)17-9-10-17;/h6-8,11-12,15,17,21H,5,9-10,13-14,16H2,1-4H3,(H,27,30);1H
InChIKeyQVLVIEVEAHJNQM-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.51
Rot. Bonds10

About N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride

N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride (PubChem CID 69474028) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
PubChem CID69474028
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC NameN-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride
SMILESCCOc1cc(C(CCN(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.Cl
InChIInChI=1S/C26H33N3O4.ClH/c1-5-33-23-15-18(11-12-22(23)32-4)21(13-14-28(2)3)29-16-19-7-6-8-20(24(19)26(29)31)27-25(30)17-9-10-17;/h6-8,11-12,15,17,21H,5,9-10,13-14,16H2,1-4H3,(H,27,30);1H
InChIKeyQVLVIEVEAHJNQM-UHFFFAOYSA-N
XLogP4.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoic acid
CID 22177176
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 10413688
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-(methanesulfonamido)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 58620213
N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 173102543
[[(3S)-3-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] 2,2-dimethylpropanoate
CID 58620214
tert-butyl [[4-[4-(cyclopropanecarbonylamino)-3-oxo-1H-isoindol-2-yl]-4-(3-ethoxy-4-methoxyphenyl)butanoyl]-[(2-methylpropan-2-yl)oxy]amino] carbonate
CID 87298219
deuterioethane;N-[3-oxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-(trideuteriomethylsulfonyl)ethyl]-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159044435
3-[4-[1-(dimethylamino)ethenylamino]-3-oxo-1H-isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide
CID 70331545
N-[2-[(1R)-3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-hydroxyisoindol-4-yl]cyclopropanecarboxamide
CID 90718483
3-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-1,1-dimethylurea
CID 11598090
N-[5-bromo-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;N-[5-deuterio-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide
CID 159027135
N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-3-oxo-1H-isoindol-4-yl]-2-morpholin-4-ylacetamide;hydrochloride
CID 159094651

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride?
The IUPAC name of N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride (CID 69474028) is N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride?
The canonical SMILES for N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride is CCOc1cc(C(CCN(C)C)N2Cc3cccc(NC(=O)C4CC4)c3C2=O)ccc1OC.Cl.
What is the InChIKey of N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride?
The InChIKey is QVLVIEVEAHJNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4.ClH/c1-5-33-23-15-18(11-12-22(23)32-4)21(13-14-28(2)3)29-16-19-7-6-8-20(24(19)26(29)31)27-25(30)17-9-10-17;/h6-8,11-12,15,17,21H,5,9-10,13-14,16H2,1-4H3,(H,27,30);1H.
What are the key properties of N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride?
N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 488.03 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)-1-(3-ethoxy-4-methoxyphenyl)propyl]-3-oxo-1H-isoindol-4-yl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 69474028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).