methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate

C23H26N2O5 — CID 131720261

IUPACmethyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(CCO)C(=O)Nc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C23H26N2O5/c1-30-22(28)12-7-16-5-9-19(10-6-16)25(13-14-26)23(29)24-18-8-11-20-17(15-18)3-2-4-21(20)27/h5-6,8-11,15,26H,2-4,7,12-14H2,1H3,(H,24,29)
InChIKeyZZCFADKGWGDRFH-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.34
Rot. Bonds7

About methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate

methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate (PubChem CID 131720261) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate
PubChem CID131720261
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N(CCO)C(=O)Nc2ccc3c(c2)CCCC3=O)cc1
InChIInChI=1S/C23H26N2O5/c1-30-22(28)12-7-16-5-9-19(10-6-16)25(13-14-26)23(29)24-18-8-11-20-17(15-18)3-2-4-21(20)27/h5-6,8-11,15,26H,2-4,7,12-14H2,1H3,(H,24,29)
InChIKeyZZCFADKGWGDRFH-UHFFFAOYSA-N
XLogP3.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate with MolForge

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Related Compounds

1-cyclopropyl-1-(2-hydroxyethyl)-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)urea
CID 111840828
methyl 3-[4-[(5-cyano-2-pyridinyl)carbamoyl-(2-hydroxyethyl)amino]phenyl]propanoate
CID 22098848
3-[methyl-[(1-oxo-2,3-dihydroinden-5-yl)carbamoyl]amino]propanoic acid
CID 122094560
1-(2-hydroxyethyl)-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1-prop-2-enylurea
CID 111840807
1-[N-[(4-cyano-3-fluorophenyl)carbamoyl]-4-(3-methoxy-3-oxopropyl)anilino]propan-2-yl sulfite
CID 57067460
methyl 6-[[2-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)oxy]acetyl]amino]hexanoate
CID 155168644
methyl 3-[4-[4-[2-[4-[4-(3-methoxy-3-oxopropyl)-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]ethyl]-N-[4-(3-methoxy-3-oxopropyl)phenyl]anilino]phenyl]propanoate
CID 71277676
1-(2-hydroxyethyl)-3-[4-[[2-hydroxyethyl(phenyl)carbamoyl]amino]phenyl]-1-phenylurea
CID 122416480
6-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 83819619
2-amino-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetamide;hydrochloride
CID 119322556
2-methyl-3-[methyl-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)carbamoyl]amino]propanoic acid
CID 122103283
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate (CID 131720261) is methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(N(CCO)C(=O)Nc2ccc3c(c2)CCCC3=O)cc1.
What is the InChIKey of methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate?
The InChIKey is ZZCFADKGWGDRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-30-22(28)12-7-16-5-9-19(10-6-16)25(13-14-26)23(29)24-18-8-11-20-17(15-18)3-2-4-21(20)27/h5-6,8-11,15,26H,2-4,7,12-14H2,1H3,(H,24,29).
What are the key properties of methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate?
methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate has a molecular weight of 410.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-hydroxyethyl-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)carbamoyl]amino]phenyl]propanoate is sourced from PubChem (CID 131720261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).