N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide

C22H28Cl2N4O5 — CID 90893163

IUPACN-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cn(CCNC(=O)CCN2CCOCC2)c(O)c1O
InChIInChI=1S/C22H28Cl2N4O5/c1-26(13-15-2-3-17(23)18(24)12-15)21(31)16-14-28(22(32)20(16)30)7-5-25-19(29)4-6-27-8-10-33-11-9-27/h2-3,12,14,30,32H,4-11,13H2,1H3,(H,25,29)
InChIKeyRODAOMGGNVTDFU-UHFFFAOYSA-N
MW499.40 g/mol
LogP2.32
Rot. Bonds9

About N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide (PubChem CID 90893163) has the molecular formula C22H28Cl2N4O5 and a molecular weight of 499.40 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide
PubChem CID90893163
Molecular FormulaC22H28Cl2N4O5
Molecular Weight499.40 g/mol
Exact Mass498.14
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cn(CCNC(=O)CCN2CCOCC2)c(O)c1O
InChIInChI=1S/C22H28Cl2N4O5/c1-26(13-15-2-3-17(23)18(24)12-15)21(31)16-14-28(22(32)20(16)30)7-5-25-19(29)4-6-27-8-10-33-11-9-27/h2-3,12,14,30,32H,4-11,13H2,1H3,(H,25,29)
InChIKeyRODAOMGGNVTDFU-UHFFFAOYSA-N
XLogP2.32
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]butanoate
CID 91604867
N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N,1-dimethylpyrrole-3-carboxamide
CID 91262646
1-(2-amino-2-oxoethyl)-N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methylpyrrole-3-carboxamide
CID 90948770
1-[(3,4-dichlorophenyl)methyl]-1-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30311979
ethyl 4-[4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-2,3-dihydroxypyrrol-1-yl]piperidine-1-carboxylate
CID 90877004
3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)propanamide
CID 127118554
3-morpholin-4-yl-N-(2-phenylethyl)propanamide
CID 779164
N-[(3-hydroxyphenyl)methyl]-3-morpholin-4-ylpropanamide
CID 110483703
3-(3-chloro-4-fluoroanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 109016616
4-N-benzyl-4-N-methyl-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045869
2-(4-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 78823248
3-(4-benzylpiperidin-1-yl)-N-(2-morpholin-4-ylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide (CID 90893163) is N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cn(CCNC(=O)CCN2CCOCC2)c(O)c1O.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide?
The InChIKey is RODAOMGGNVTDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O5/c1-26(13-15-2-3-17(23)18(24)12-15)21(31)16-14-28(22(32)20(16)30)7-5-25-19(29)4-6-27-8-10-33-11-9-27/h2-3,12,14,30,32H,4-11,13H2,1H3,(H,25,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide has a molecular weight of 499.40 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-4,5-dihydroxy-N-methyl-1-[2-(3-morpholin-4-ylpropanoylamino)ethyl]pyrrole-3-carboxamide is sourced from PubChem (CID 90893163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).