(3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

C19H19ClN2O4 — CID 94633318

IUPAC(3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(OCC(N)=O)ccc1NC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C19H19ClN2O4/c1-11-6-15(25-10-18(21)23)3-4-16(11)22-19(24)13-7-12-8-14(20)2-5-17(12)26-9-13/h2-6,8,13H,7,9-10H2,1H3,(H2,21,23)(H,22,24)/t13-/m0/s1
InChIKeyXSZASHVYOXUUQO-ZDUSSCGKSA-N
MW374.82 g/mol
LogP2.70
Rot. Bonds5

About (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 94633318) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID94633318
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name(3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1cc(OCC(N)=O)ccc1NC(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C19H19ClN2O4/c1-11-6-15(25-10-18(21)23)3-4-16(11)22-19(24)13-7-12-8-14(20)2-5-17(12)26-9-13/h2-6,8,13H,7,9-10H2,1H3,(H2,21,23)(H,22,24)/t13-/m0/s1
InChIKeyXSZASHVYOXUUQO-ZDUSSCGKSA-N
XLogP2.70
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chloro-2-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578098
(3R)-6-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9083772
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621453
(3R)-6-chloro-N-(2-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9074373
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
6-chloro-N-(5-methyl-1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 17463112
6-chloro-N-[2-(methanesulfonamido)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55595952
N-(4-bromo-2-chloro-6-methylphenyl)-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 112831322
6-chloro-N-[2-(ethylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119438781
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
6-chloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 43013526
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide (CID 94633318) is (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is Cc1cc(OCC(N)=O)ccc1NC(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is XSZASHVYOXUUQO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-11-6-15(25-10-18(21)23)3-4-16(11)22-19(24)13-7-12-8-14(20)2-5-17(12)26-9-13/h2-6,8,13H,7,9-10H2,1H3,(H2,21,23)(H,22,24)/t13-/m0/s1.
What are the key properties of (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 374.82 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(2-amino-2-oxoethoxy)-2-methylphenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 94633318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).