ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

C25H33ClN2O4 — CID 22094852

IUPACethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCCCN(C)C)cc1O
InChIInChI=1S/C25H33ClN2O4/c1-4-32-25(31)22(15-18-11-7-5-8-12-18)27-24(30)20-17-21(26)19(16-23(20)29)13-9-6-10-14-28(2)3/h5,7-8,11-12,16-17,22,29H,4,6,9-10,13-15H2,1-3H3,(H,27,30)
InChIKeyMDWIXECNFZVTHG-UHFFFAOYSA-N
MW461.00 g/mol
LogP4.22
Rot. Bonds12

About ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate

ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 22094852) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
PubChem CID22094852
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Nameethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCCCN(C)C)cc1O
InChIInChI=1S/C25H33ClN2O4/c1-4-32-25(31)22(15-18-11-7-5-8-12-18)27-24(30)20-17-21(26)19(16-23(20)29)13-9-6-10-14-28(2)3/h5,7-8,11-12,16-17,22,29H,4,6,9-10,13-15H2,1-3H3,(H,27,30)
InChIKeyMDWIXECNFZVTHG-UHFFFAOYSA-N
XLogP4.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
ethyl (2R)-2-[[5-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate;molecular hydrogen;hydrochloride
CID 158086950
methyl 2-[[5-acetyl-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate
CID 22094894
ethyl (2S)-3-phenyl-2-[(3,4,5-trihydroxybenzoyl)amino]propanoate
CID 129232233
ethyl (2S)-2-[(2-aminobenzoyl)amino]-3-phenylpropanoate
CID 10686559
ethyl 3-phenyl-2-[[2-(2-phenylethoxy)benzoyl]amino]propanoate
CID 43877682
methyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[5-(methylamino)pentyl]benzoyl]amino]-3-phenylpropanoate;hydrochloride
CID 87990003
ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
CID 22094833
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
ethyl 2-[[4-[3-(4-aminopiperidin-1-yl)propyl]-3,5-dichloro-2-hydroxybenzoyl]amino]-3-phenylpropanoate
CID 22094840
ethyl (2R)-2-[[3-chloro-2-hydroxy-4-[4-(methylamino)butoxy]benzoyl]amino]-3-phenylpropanoate
CID 59901914
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate (CID 22094852) is ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c(CCCCCN(C)C)cc1O.
What is the InChIKey of ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is MDWIXECNFZVTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O4/c1-4-32-25(31)22(15-18-11-7-5-8-12-18)27-24(30)20-17-21(26)19(16-23(20)29)13-9-6-10-14-28(2)3/h5,7-8,11-12,16-17,22,29H,4,6,9-10,13-15H2,1-3H3,(H,27,30).
What are the key properties of ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate?
ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 461.00 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-chloro-4-[5-(dimethylamino)pentyl]-2-hydroxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 22094852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).