N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

C23H23ClN2O4 — CID 60520059

IUPACN-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)C1CC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H23ClN2O4/c24-17-5-3-15(4-6-17)22(14-1-2-14)25-23(28)16-11-21(27)26(13-16)18-7-8-19-20(12-18)30-10-9-29-19/h3-8,12,14,16,22H,1-2,9-11,13H2,(H,25,28)
InChIKeyBPHAMVZSKQICPT-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.73
Rot. Bonds5

About N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide

N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 60520059) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID60520059
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC NameN-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NC(c1ccc(Cl)cc1)C1CC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C23H23ClN2O4/c24-17-5-3-15(4-6-17)22(14-1-2-14)25-23(28)16-11-21(27)26(13-16)18-7-8-19-20(12-18)30-10-9-29-19/h3-8,12,14,16,22H,1-2,9-11,13H2,(H,25,28)
InChIKeyBPHAMVZSKQICPT-UHFFFAOYSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(S)-cyclopropyl-(4-methylpyrimidin-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 97249432
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
N-(2-amino-1-cyclohexylethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119589879
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 55908904
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50879370
N-cyclooctyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42996336
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
CID 55369740

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide (CID 60520059) is N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is O=C(NC(c1ccc(Cl)cc1)C1CC1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BPHAMVZSKQICPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c24-17-5-3-15(4-6-17)22(14-1-2-14)25-23(28)16-11-21(27)26(13-16)18-7-8-19-20(12-18)30-10-9-29-19/h3-8,12,14,16,22H,1-2,9-11,13H2,(H,25,28).
What are the key properties of N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide?
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 60520059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).