(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide

C20H21ClN2O2 — CID 41492257

IUPAC(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H21ClN2O2/c21-16-3-8-19-14(12-16)11-15(13-25-19)20(24)22-17-4-6-18(7-5-17)23-9-1-2-10-23/h3-8,12,15H,1-2,9-11,13H2,(H,22,24)/t15-/m0/s1
InChIKeyYUWDJHQVVJLEEL-HNNXBMFYSA-N
MW356.85 g/mol
LogP4.13
Rot. Bonds3

About (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 41492257) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID41492257
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C20H21ClN2O2/c21-16-3-8-19-14(12-16)11-15(13-25-19)20(24)22-17-4-6-18(7-5-17)23-9-1-2-10-23/h3-8,12,15H,1-2,9-11,13H2,(H,22,24)/t15-/m0/s1
InChIKeyYUWDJHQVVJLEEL-HNNXBMFYSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-6-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25496367
6-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 24655378
(3S)-6-chloro-N-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9091469
N-[4-(tert-butylcarbamoyl)phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46540201
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
(3R)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 25413455
(3R)-6-chloro-N-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51924915
(3S)-6-chloro-N-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51924917
6-chloro-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 112833087
6-chloro-N-[4-[cyclohexyl(methyl)carbamoyl]phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55921289
6-chloro-N-[3-(2-methylpropanoylamino)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55609725
6-chloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55726005

Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 41492257) is (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is YUWDJHQVVJLEEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-16-3-8-19-14(12-16)11-15(13-25-19)20(24)22-17-4-6-18(7-5-17)23-9-1-2-10-23/h3-8,12,15H,1-2,9-11,13H2,(H,22,24)/t15-/m0/s1.
What are the key properties of (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 356.85 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-N-(4-pyrrolidin-1-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 41492257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).