1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate

C17H17Cl2NO3 — CID 19579030

IUPAC1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCl)CCl)Nc1cccc2ccccc12
InChIInChI=1S/C17H17Cl2NO3/c18-10-13(11-19)23-17(22)9-8-16(21)20-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H,20,21)
InChIKeyAFUSYLAQIPBDJO-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.95
Rot. Bonds7

About 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate

1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate (PubChem CID 19579030) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate
PubChem CID19579030
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCl)CCl)Nc1cccc2ccccc12
InChIInChI=1S/C17H17Cl2NO3/c18-10-13(11-19)23-17(22)9-8-16(21)20-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H,20,21)
InChIKeyAFUSYLAQIPBDJO-UHFFFAOYSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643
1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 4667244
3-fluoro-N-naphthalen-1-ylpropanamide
CID 67224476
ethyl 2-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]acetate
CID 129012663
2-amino-N-naphthalen-1-ylacetamide;hydrochloride
CID 47003070
2-chloro-N-(naphthalen-1-ylcarbamoyl)acetamide
CID 12609099
[2-(naphthalen-1-ylamino)-2-oxoethyl] propanoate
CID 2352930
4-(4-ethoxyphenyl)-N-naphthalen-1-yl-4-oxobutanamide
CID 880449
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-[4-(4-chlorophenoxy)anilino]-4-oxobutanoate
CID 17257741
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
3-methylsulfonyl-N-naphthalen-1-ylpropanamide
CID 127504646

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The IUPAC name of 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate (CID 19579030) is 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate.
What is the SMILES notation for 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The canonical SMILES for 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate is O=C(CCC(=O)OC(CCl)CCl)Nc1cccc2ccccc12.
What is the InChIKey of 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
The InChIKey is AFUSYLAQIPBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c18-10-13(11-19)23-17(22)9-8-16(21)20-15-7-3-5-12-4-1-2-6-14(12)15/h1-7,13H,8-11H2,(H,20,21).
What are the key properties of 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate?
1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate has a molecular weight of 354.23 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl 4-(naphthalen-1-ylamino)-4-oxobutanoate is sourced from PubChem (CID 19579030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).