cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide

C22H22N2O3 — CID 169438411

IUPACcis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O3/c1-3-23(4-2)21(27)22(15-10-6-5-7-11-15)14-18(22)24-19(25)16-12-8-9-13-17(16)20(24)26/h5-13,18H,3-4,14H2,1-2H3/t18-,22+/m0/s1
InChIKeyGXFOWOAFIPHIRU-PGRDOPGGSA-N
MW362.43 g/mol
LogP2.86
Rot. Bonds5

About cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide (PubChem CID 169438411) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
PubChem CID169438411
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namecis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
SMILESCCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H22N2O3/c1-3-23(4-2)21(27)22(15-10-6-5-7-11-15)14-18(22)24-19(25)16-12-8-9-13-17(16)20(24)26/h5-13,18H,3-4,14H2,1-2H3/t18-,22+/m0/s1
InChIKeyGXFOWOAFIPHIRU-PGRDOPGGSA-N
XLogP2.86
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide (CID 169438411) is cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide is CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide?
The InChIKey is GXFOWOAFIPHIRU-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-23(4-2)21(27)22(15-10-6-5-7-11-15)14-18(22)24-19(25)16-12-8-9-13-17(16)20(24)26/h5-13,18H,3-4,14H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 169438411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).