ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate

C20H25ClN2O3 — CID 168638446

IUPACethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(NCC(O)CCl)c1
InChIInChI=1S/C20H25ClN2O3/c1-3-26-20(25)16-9-10-18(19(11-16)22-13-17(24)12-21)23-14(2)15-7-5-4-6-8-15/h4-11,14,17,22-24H,3,12-13H2,1-2H3
InChIKeyVPXOZDLUAXCIGK-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.05
Rot. Bonds9

About ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate

ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate (PubChem CID 168638446) has the molecular formula C20H25ClN2O3 and a molecular weight of 376.88 g/mol. Its IUPAC name is ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
PubChem CID168638446
Molecular FormulaC20H25ClN2O3
Molecular Weight376.88 g/mol
Exact Mass376.16
IUPAC Nameethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(C)c2ccccc2)c(NCC(O)CCl)c1
InChIInChI=1S/C20H25ClN2O3/c1-3-26-20(25)16-9-10-18(19(11-16)22-13-17(24)12-21)23-14(2)15-7-5-4-6-8-15/h4-11,14,17,22-24H,3,12-13H2,1-2H3
InChIKeyVPXOZDLUAXCIGK-UHFFFAOYSA-N
XLogP4.05
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-bromo-4-(1-phenylethylamino)benzoate
CID 43684354
ethyl 3-azido-4-(1-phenylethylamino)benzoate
CID 169325453
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
diethyl 4-(2,3-dihydroxypropylamino)benzene-1,3-dicarboxylate
CID 168594671
ethyl 3-methyl-4-[[(1R)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583539
ethyl 3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-4-(1-phenylethylamino)benzoate
CID 169362309
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-2-methylbenzoate
CID 168636432
ethyl 4-amino-3-(2-methylpropylamino)benzoate
CID 82791348
ethyl 4-(1-benzamidoethyl)benzoate
CID 164679165
chloroethane;ethyl benzoate
CID 91175503
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate?
The IUPAC name of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate (CID 168638446) is ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate.
What is the SMILES notation for ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate?
The canonical SMILES for ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate is CCOC(=O)c1ccc(NC(C)c2ccccc2)c(NCC(O)CCl)c1.
What is the InChIKey of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate?
The InChIKey is VPXOZDLUAXCIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3/c1-3-26-20(25)16-9-10-18(19(11-16)22-13-17(24)12-21)23-14(2)15-7-5-4-6-8-15/h4-11,14,17,22-24H,3,12-13H2,1-2H3.
What are the key properties of ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate?
ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate has a molecular weight of 376.88 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-chloro-2-hydroxypropyl)amino]-4-(1-phenylethylamino)benzoate is sourced from PubChem (CID 168638446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).