methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate

C15H21ClN2O4 — CID 109015451

IUPACmethyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
SMILESCOCCCNC(=O)CCNc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C15H21ClN2O4/c1-21-9-3-7-18-14(19)6-8-17-13-10-11(15(20)22-2)4-5-12(13)16/h4-5,10,17H,3,6-9H2,1-2H3,(H,18,19)
InChIKeyFSXDFFMRCQCGFS-UHFFFAOYSA-N
MW328.80 g/mol
LogP2.08
Rot. Bonds9

About methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate

methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate (PubChem CID 109015451) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
PubChem CID109015451
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Namemethyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
SMILESCOCCCNC(=O)CCNc1cc(C(=O)OC)ccc1Cl
InChIInChI=1S/C15H21ClN2O4/c1-21-9-3-7-18-14(19)6-8-17-13-10-11(15(20)22-2)4-5-12(13)16/h4-5,10,17H,3,6-9H2,1-2H3,(H,18,19)
InChIKeyFSXDFFMRCQCGFS-UHFFFAOYSA-N
XLogP2.08
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.08
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

methyl 4-chloro-3-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109025317
3-(2,3-dichloroanilino)-N-(3-methoxypropyl)propanamide
CID 109015481
methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 108992829
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate
CID 109020176
methyl 3-[acetyl-[2-(3-methoxypropylamino)-2-oxoethyl]amino]-4-chlorobenzoate
CID 113176515
methyl 4-chloro-3-[[4-(3-methoxypropylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109167103
2-(5-bromo-2-chloroanilino)-N-(3-methoxypropyl)acetamide
CID 55131664
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
CID 18281701
N-[4-chloro-3-[[2-(3-methoxypropylamino)-2-oxoethyl]amino]phenyl]butanamide
CID 54831420
ethyl 4-[3-(2-chloro-5-methoxycarbonylanilino)propanoyl]piperazine-1-carboxylate
CID 109029083
methyl 4-chloro-3-[[5-(3-methoxypropylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109276157

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate (CID 109015451) is methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate is COCCCNC(=O)CCNc1cc(C(=O)OC)ccc1Cl.
What is the InChIKey of methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate?
The InChIKey is FSXDFFMRCQCGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-21-9-3-7-18-14(19)6-8-17-13-10-11(15(20)22-2)4-5-12(13)16/h4-5,10,17H,3,6-9H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate?
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate has a molecular weight of 328.80 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109015451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).