2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate

C31H37N3O5 — CID 167256697

IUPAC2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate
SMILESCNC(=O)CCc1ccc(N(C)C(=O)OCCc2ccc(N(C)C(=O)CCOc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H37N3O5/c1-23-5-16-28(17-6-23)38-22-20-30(36)33(3)26-12-9-25(10-13-26)19-21-39-31(37)34(4)27-14-7-24(8-15-27)11-18-29(35)32-2/h5-10,12-17H,11,18-22H2,1-4H3,(H,32,35)
InChIKeyBHAJUQTVCACSIT-UHFFFAOYSA-N
MW531.65 g/mol
LogP4.92
Rot. Bonds12

About 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate

2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate (PubChem CID 167256697) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate
PubChem CID167256697
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate
SMILESCNC(=O)CCc1ccc(N(C)C(=O)OCCc2ccc(N(C)C(=O)CCOc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C31H37N3O5/c1-23-5-16-28(17-6-23)38-22-20-30(36)33(3)26-12-9-25(10-13-26)19-21-39-31(37)34(4)27-14-7-24(8-15-27)11-18-29(35)32-2/h5-10,12-17H,11,18-22H2,1-4H3,(H,32,35)
InChIKeyBHAJUQTVCACSIT-UHFFFAOYSA-N
XLogP4.92
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.65
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-N-methyl-3-(4-methylphenyl)propanamide
CID 172554773
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880
N-methyl-5-(4-methylphenoxy)pentanamide
CID 134582282
3-(4-methylphenyl)-N-[2-(3-phenoxypropanoylamino)ethyl]propanamide
CID 108542327
N-methyl-4-(4-methylphenoxy)butanamide;N-methyl-2-[2-(4-methylphenyl)ethoxy]acetamide;N-methyl-2-[(4-methylphenyl)methoxy]acetamide
CID 159463012
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 26994681
3-(4-methylphenyl)-N-(3-phenoxypropyl)propanamide
CID 10803968
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119182918
N-methyl-3-[4-(methylaminomethyl)phenoxy]propanamide
CID 62324162
3-amino-N-methyl-N-(4-propoxyphenyl)propanamide
CID 98784032
2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-methylacetamide;2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]-N-methylacetamide;N-methyl-4-(4-methylphenoxy)butanamide;N-methyl-2-[2-(4-methylphenoxy)ethoxy]acetamide;N-methyl-2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]acetamide;N-methyl-2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetamide;N-methyl-3-(4-methylphenoxy)propanamide;N-methyl-2-[2-(4-methylphenyl)ethoxy]acetamide;N-methyl-2-[(4-methylphenyl)methoxy]acetamide;N-methyl-3-(4-methylphenyl)propanamide;1-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]butan-2-one;1-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one;2-(4-methylphenyl)ethyl N-methylcarbamate
CID 160812423

Frequently Asked Questions

What is the IUPAC name of 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate?
The IUPAC name of 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate (CID 167256697) is 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate.
What is the SMILES notation for 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate?
The canonical SMILES for 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate is CNC(=O)CCc1ccc(N(C)C(=O)OCCc2ccc(N(C)C(=O)CCOc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate?
The InChIKey is BHAJUQTVCACSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-23-5-16-28(17-6-23)38-22-20-30(36)33(3)26-12-9-25(10-13-26)19-21-39-31(37)34(4)27-14-7-24(8-15-27)11-18-29(35)32-2/h5-10,12-17H,11,18-22H2,1-4H3,(H,32,35).
What are the key properties of 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate?
2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate has a molecular weight of 531.65 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[methyl-[3-(4-methylphenoxy)propanoyl]amino]phenyl]ethyl N-methyl-N-[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamate is sourced from PubChem (CID 167256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).