N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride

C18H20Cl2N2O2 — CID 119547490

IUPACN-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
SMILESCl.Nc1ccc(CCNC(=O)C2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C18H19ClN2O2.ClH/c19-15-3-6-17-13(10-15)9-14(11-23-17)18(22)21-8-7-12-1-4-16(20)5-2-12;/h1-6,10,14H,7-9,11,20H2,(H,21,22);1H
InChIKeyXSGYQBROTGLKEY-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.25
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride

N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride (PubChem CID 119547490) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
PubChem CID119547490
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC NameN-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
SMILESCl.Nc1ccc(CCNC(=O)C2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C18H19ClN2O2.ClH/c19-15-3-6-17-13(10-15)9-14(11-23-17)18(22)21-8-7-12-1-4-16(20)5-2-12;/h1-6,10,14H,7-9,11,20H2,(H,21,22);1H
InChIKeyXSGYQBROTGLKEY-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 119547491
6-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46616259
3-[[(3S)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]amino]propanoic acid
CID 124704665
N-[(4-carbamoylphenyl)methyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46560653
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641822
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
(3S)-6-chloro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8533007
(3S)-6-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 8545468
6-ethoxy-N-[2-(4-methylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86962053

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride (CID 119547490) is N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride is Cl.Nc1ccc(CCNC(=O)C2COc3ccc(Cl)cc3C2)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride?
The InChIKey is XSGYQBROTGLKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2.ClH/c19-15-3-6-17-13(10-15)9-14(11-23-17)18(22)21-8-7-12-1-4-16(20)5-2-12;/h1-6,10,14H,7-9,11,20H2,(H,21,22);1H.
What are the key properties of N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride?
N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride has a molecular weight of 367.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119547490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).