(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide

C18H17BrN2O3 — CID 9456836

IUPAC(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccccc2C1)Nc1ccccc1Br
InChIInChI=1S/C18H17BrN2O3/c19-14-6-2-3-7-15(14)21-17(22)10-20-18(23)13-9-12-5-1-4-8-16(12)24-11-13/h1-8,13H,9-11H2,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyMOYZIQDTEYWQQU-ZDUSSCGKSA-N
MW389.25 g/mol
LogP2.76
Rot. Bonds4

About (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 9456836) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID9456836
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC Name(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccccc2C1)Nc1ccccc1Br
InChIInChI=1S/C18H17BrN2O3/c19-14-6-2-3-7-15(14)21-17(22)10-20-18(23)13-9-12-5-1-4-8-16(12)24-11-13/h1-8,13H,9-11H2,(H,20,23)(H,21,22)/t13-/m0/s1
InChIKeyMOYZIQDTEYWQQU-ZDUSSCGKSA-N
XLogP2.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7941793
N-(2-bromoprop-2-enyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 113227517
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
N-[2-(2-bromoanilino)-2-oxoethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 24681727
N-(2-bromo-4-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81028513
N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648974
(3S)-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840512
N-(4-bromophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578129
N-(4-bromo-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60675882
(3S)-6-chloro-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090624

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 9456836) is (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(CNC(=O)[C@@H]1COc2ccccc2C1)Nc1ccccc1Br.
What is the InChIKey of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is MOYZIQDTEYWQQU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H17BrN2O3/c19-14-6-2-3-7-15(14)21-17(22)10-20-18(23)13-9-12-5-1-4-8-16(12)24-11-13/h1-8,13H,9-11H2,(H,20,23)(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 389.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 9456836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).