3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide

C20H23N3O4 — CID 118773890

IUPAC3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NC(=O)NCC2OCCc3ccccc32)c1
InChIInChI=1S/C20H23N3O4/c1-21-19(24)14-7-8-17(26-2)16(11-14)23-20(25)22-12-18-15-6-4-3-5-13(15)9-10-27-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,24)(H2,22,23,25)
InChIKeyMNEWZEVHQBQRKQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.49
Rot. Bonds5

About 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide

3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide (PubChem CID 118773890) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide
PubChem CID118773890
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(OC)c(NC(=O)NCC2OCCc3ccccc32)c1
InChIInChI=1S/C20H23N3O4/c1-21-19(24)14-7-8-17(26-2)16(11-14)23-20(25)22-12-18-15-6-4-3-5-13(15)9-10-27-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,24)(H2,22,23,25)
InChIKeyMNEWZEVHQBQRKQ-UHFFFAOYSA-N
XLogP2.49
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethylcarbamoylamino)benzamide
CID 86994987
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methoxy-4-(1-methylpiperidin-4-yl)oxybenzamide
CID 45201581
3-[2-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)phenyl]-N,N-dimethylpropanamide
CID 72891521
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(3-hydroxy-3-methylbut-1-ynyl)benzamide
CID 95131730
1-(3,4-dihydro-1H-isochromen-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]methanamine;hydrochloride
CID 2982530
4-methoxy-N-methyl-3-[(6-methyl-2-pyridinyl)methylcarbamoylamino]benzamide
CID 78892807
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 99930525
N-cyclopropyl-4-methoxy-3-[[(3R)-oxolan-3-yl]methylcarbamoylamino]benzamide
CID 125161688
ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
CID 7470331
4-methoxy-N-methyl-3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethylcarbamoylamino]benzamide
CID 74233553

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide (CID 118773890) is 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide is CNC(=O)c1ccc(OC)c(NC(=O)NCC2OCCc3ccccc32)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide?
The InChIKey is MNEWZEVHQBQRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-21-19(24)14-7-8-17(26-2)16(11-14)23-20(25)22-12-18-15-6-4-3-5-13(15)9-10-27-18/h3-8,11,18H,9-10,12H2,1-2H3,(H,21,24)(H2,22,23,25).
What are the key properties of 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide?
3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide has a molecular weight of 369.42 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-1-ylmethylcarbamoylamino)-4-methoxy-N-methylbenzamide is sourced from PubChem (CID 118773890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).