methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate

C20H23ClN2O3 — CID 122391189

IUPACmethyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKeyMTDVIYKGVPWNHL-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.17
Rot. Bonds9

About methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate

methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate (PubChem CID 122391189) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate
PubChem CID122391189
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Namemethyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24)
InChIKeyMTDVIYKGVPWNHL-UHFFFAOYSA-N
XLogP3.17
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[3-[(3-Chloranyl-4-Phenyl-Phenyl)methylamino]propylamino]-3-Oxidanylidene-Propanoic Acid
CID 126970797
N-(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)acetamide
CID 122391188
3-[(3-Chloranyl-4-Phenyl-Phenyl)methylamino]propanamide
CID 126970798
N-[2-[(3-chloro-4-phenylphenyl)methylamino]ethyl]acetamide;hydrochloride
CID 137641347
Methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate;hydrochloride
CID 137641849
N-[3-[(3-chloro-4-phenylphenyl)methylamino]propyl]acetamide;hydrochloride
CID 137647515
3-[(3-Chloro-4-phenylphenyl)methylamino]propanamide;hydrochloride
CID 137661923
Methyl 2-[[1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]piperidine-4-carbonyl]amino]acetate
CID 134803972
Ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate
CID 134951297
methyl (E)-2-(benzylcarbamoyl)-4-(p-tolyl)pent-3-enoate
CID 170919341
methyl (E)-2-(benzylcarbamoyl)-4-(4-chlorophenyl)pent-3-enoate
CID 170919343
3-amino-N-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-3-methylbutanamide
CID 71730908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate (CID 122391189) is methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate is COC(=O)CC(=O)NCCCNCc1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate?
The InChIKey is MTDVIYKGVPWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-26-20(25)13-19(24)23-11-5-10-22-14-15-8-9-17(18(21)12-15)16-6-3-2-4-7-16/h2-4,6-9,12,22H,5,10-11,13-14H2,1H3,(H,23,24).
What are the key properties of methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate?
methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate has a molecular weight of 374.87 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3-chloro-4-phenylphenyl)methylamino]propylamino]-3-oxopropanoate is sourced from PubChem (CID 122391189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).