methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate

C15H22ClN3O3 — CID 108995150

IUPACmethyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CNCCCN(C)C)c1
InChIInChI=1S/C15H22ClN3O3/c1-19(2)8-4-7-17-10-14(20)18-13-9-11(15(21)22-3)5-6-12(13)16/h5-6,9,17H,4,7-8,10H2,1-3H3,(H,18,20)
InChIKeySISOFBCQONLOAF-UHFFFAOYSA-N
MW327.81 g/mol
LogP1.61
Rot. Bonds8

About methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate

methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate (PubChem CID 108995150) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
PubChem CID108995150
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Namemethyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CNCCCN(C)C)c1
InChIInChI=1S/C15H22ClN3O3/c1-19(2)8-4-7-17-10-14(20)18-13-9-11(15(21)22-3)5-6-12(13)16/h5-6,9,17H,4,7-8,10H2,1-3H3,(H,18,20)
InChIKeySISOFBCQONLOAF-UHFFFAOYSA-N
XLogP1.61
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 51.61
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

4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoic acid
CID 103235957
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 4-chloro-3-[[2-[2-(3-chlorophenyl)ethylamino]acetyl]amino]benzoate
CID 109006759
4-chloro-3-[[2-(4-methoxybutylamino)acetyl]amino]benzoic acid
CID 103244317
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
methyl 4-chloro-3-[[2-[2-(3-methoxyphenyl)ethylamino]acetyl]amino]benzoate
CID 109000946
N-(5-chloro-2-methylphenyl)-2-[3-(dimethylamino)propylamino]acetamide
CID 43405018
methyl 4-chloro-3-[[2-(2-ethylbutanoylamino)acetyl]amino]benzoate
CID 113000001
methyl 3-[[2-(4-acetylanilino)acetyl]amino]-4-chlorobenzoate
CID 109009875
methyl 3-[[2-(butanoylamino)acetyl]amino]-4-chlorobenzoate
CID 112999994
methyl 4-chloro-3-[[2-(2-methoxyanilino)acetyl]amino]benzoate
CID 109009016

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate (CID 108995150) is methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CNCCCN(C)C)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate?
The InChIKey is SISOFBCQONLOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-19(2)8-4-7-17-10-14(20)18-13-9-11(15(21)22-3)5-6-12(13)16/h5-6,9,17H,4,7-8,10H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate has a molecular weight of 327.81 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate is sourced from PubChem (CID 108995150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).