methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate

C21H25ClN2O3 — CID 109031738

IUPACmethyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)N(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H25ClN2O3/c1-15(2)24(14-16-7-5-4-6-8-16)20(25)11-12-23-19-13-17(21(26)27-3)9-10-18(19)22/h4-10,13,15,23H,11-12,14H2,1-3H3
InChIKeyNUQCNCJNVBDGPD-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.37
Rot. Bonds8

About methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate

methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate (PubChem CID 109031738) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
PubChem CID109031738
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Namemethyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)N(Cc2ccccc2)C(C)C)c1
InChIInChI=1S/C21H25ClN2O3/c1-15(2)24(14-16-7-5-4-6-8-16)20(25)11-12-23-19-13-17(21(26)27-3)9-10-18(19)22/h4-10,13,15,23H,11-12,14H2,1-3H3
InChIKeyNUQCNCJNVBDGPD-UHFFFAOYSA-N
XLogP4.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(5-chloro-2-methoxyanilino)-N-propan-2-ylpropanamide
CID 109031714
methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate
CID 109020176
N-benzyl-3-(2-methylanilino)-N-propan-2-ylpropanamide
CID 109031682
methyl 4-[acetyl-[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]benzoate
CID 113131513
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-chlorobenzoate
CID 51432434
N-benzyl-3-(2-nitroanilino)-N-propan-2-ylpropanamide
CID 24628021
3-[[benzyl(methyl)carbamoyl]amino]-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 56580420
N-benzyl-3-(ethylamino)-N-propan-2-ylpropanamide
CID 62833900
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate (CID 109031738) is methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NCCC(=O)N(Cc2ccccc2)C(C)C)c1.
What is the InChIKey of methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate?
The InChIKey is NUQCNCJNVBDGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-15(2)24(14-16-7-5-4-6-8-16)20(25)11-12-23-19-13-17(21(26)27-3)9-10-18(19)22/h4-10,13,15,23H,11-12,14H2,1-3H3.
What are the key properties of methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate?
methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate has a molecular weight of 388.90 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 109031738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).