6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide

C22H29ClN2O2 — CID 57183996

IUPAC6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESO=C(NC(CC1=CCCCC1)C1CCCN1)c1cc(Cl)cc2c1OCCC2
InChIInChI=1S/C22H29ClN2O2/c23-17-13-16-8-5-11-27-21(16)18(14-17)22(26)25-20(19-9-4-10-24-19)12-15-6-2-1-3-7-15/h6,13-14,19-20,24H,1-5,7-12H2,(H,25,26)
InChIKeyNKGMJKDIKTVYSO-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.41
Rot. Bonds5

About 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide

6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 57183996) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide
PubChem CID57183996
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide
SMILESO=C(NC(CC1=CCCCC1)C1CCCN1)c1cc(Cl)cc2c1OCCC2
InChIInChI=1S/C22H29ClN2O2/c23-17-13-16-8-5-11-27-21(16)18(14-17)22(26)25-20(19-9-4-10-24-19)12-15-6-2-1-3-7-15/h6,13-14,19-20,24H,1-5,7-12H2,(H,25,26)
InChIKeyNKGMJKDIKTVYSO-UHFFFAOYSA-N
XLogP4.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The IUPAC name of 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide (CID 57183996) is 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The canonical SMILES for 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide is O=C(NC(CC1=CCCCC1)C1CCCN1)c1cc(Cl)cc2c1OCCC2.
What is the InChIKey of 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide?
The InChIKey is NKGMJKDIKTVYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c23-17-13-16-8-5-11-27-21(16)18(14-17)22(26)25-20(19-9-4-10-24-19)12-15-6-2-1-3-7-15/h6,13-14,19-20,24H,1-5,7-12H2,(H,25,26).
What are the key properties of 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide?
6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 388.94 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(cyclohexen-1-yl)-1-pyrrolidin-2-ylethyl]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 57183996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).