4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid

C18H27ClN2O6 — CID 21468792

IUPAC4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid
SMILESCCCN(CCCC(N)=O)CCc1ccc(OC)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C16H25ClN2O2.C2H2O4/c1-3-9-19(10-4-5-16(18)20)11-8-13-6-7-14(21-2)12-15(13)17;3-1(4)2(5)6/h6-7,12H,3-5,8-11H2,1-2H3,(H2,18,20);(H,3,4)(H,5,6)
InChIKeyQNRTVYMFFKKFNP-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.02
Rot. Bonds10

About 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid

4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid (PubChem CID 21468792) has the molecular formula C18H27ClN2O6 and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid.

Molecular Properties

Compound Name4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid
PubChem CID21468792
Molecular FormulaC18H27ClN2O6
Molecular Weight402.88 g/mol
Exact Mass402.16
IUPAC Name4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid
SMILESCCCN(CCCC(N)=O)CCc1ccc(OC)cc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C16H25ClN2O2.C2H2O4/c1-3-9-19(10-4-5-16(18)20)11-8-13-6-7-14(21-2)12-15(13)17;3-1(4)2(5)6/h6-7,12H,3-5,8-11H2,1-2H3,(H2,18,20);(H,3,4)(H,5,6)
InChIKeyQNRTVYMFFKKFNP-UHFFFAOYSA-N
XLogP2.02
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide
CID 21468793
N-[2-(2-chloro-4-methoxyphenyl)ethyl]-N-methyl-2-oxopropanamide
CID 115176047
2-(2-chloro-4-methoxyphenyl)ethylcarbamic acid
CID 115171143
1-(3-bromopropyl)-2-chloro-4-methoxybenzene
CID 83942409
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
2-(2-chloro-4-methoxyphenyl)-N,N-diethylacetamide
CID 110769985
1-amino-3-[2-(2-chloro-4-methoxyphenyl)ethyl]urea
CID 115192925
3-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]propanamide
CID 115153007
2-amino-N-[2-(2-chloro-4-methoxyphenyl)ethyl]acetamide
CID 96676269
3-[2-chloro-4-(1-phenylpropoxy)phenyl]propanoic acid
CID 70628723
ethyl 2-[(2-chloro-4-methoxyphenyl)methyl]-3-oxobutanoate
CID 58836585
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid?
The IUPAC name of 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid (CID 21468792) is 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid.
What is the SMILES notation for 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid?
The canonical SMILES for 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid is CCCN(CCCC(N)=O)CCc1ccc(OC)cc1Cl.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid?
The InChIKey is QNRTVYMFFKKFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2.C2H2O4/c1-3-9-19(10-4-5-16(18)20)11-8-13-6-7-14(21-2)12-15(13)17;3-1(4)2(5)6/h6-7,12H,3-5,8-11H2,1-2H3,(H2,18,20);(H,3,4)(H,5,6).
What are the key properties of 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid?
4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid has a molecular weight of 402.88 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chloro-4-methoxyphenyl)ethyl-propylamino]butanamide;oxalic acid is sourced from PubChem (CID 21468792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).