N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

C27H37F3N4O2 — CID 121378963

IUPACN-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(C)CN1CCOc2c(cccc2NCC(=O)N(CCN(C)C)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C27H37F3N4O2/c1-20(2)17-33-14-15-36-26-22(18-33)9-7-11-24(26)31-16-25(35)34(13-12-32(3)4)19-21-8-5-6-10-23(21)27(28,29)30/h5-11,20,31H,12-19H2,1-4H3
InChIKeyMQJAAEHAYZQXMY-UHFFFAOYSA-N
MW506.61 g/mol
LogP4.56
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 121378963) has the molecular formula C27H37F3N4O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID121378963
Molecular FormulaC27H37F3N4O2
Molecular Weight506.61 g/mol
Exact Mass506.29
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(C)CN1CCOc2c(cccc2NCC(=O)N(CCN(C)C)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C27H37F3N4O2/c1-20(2)17-33-14-15-36-26-22(18-33)9-7-11-24(26)31-16-25(35)34(13-12-32(3)4)19-21-8-5-6-10-23(21)27(28,29)30/h5-11,20,31H,12-19H2,1-4H3
InChIKeyMQJAAEHAYZQXMY-UHFFFAOYSA-N
XLogP4.56
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380
N-[2-(dimethylamino)ethyl]-2-[(2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273316
2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283322
N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283352
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283321
N-[2-(dimethylamino)ethyl]-3-(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 121283305
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283411
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273254
2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 130272968
[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate
CID 130273205
N-[(2-chlorophenyl)methyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(dimethylamino)ethyl]acetamide
CID 86343744
2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 144749975

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 121378963) is N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is CC(C)CN1CCOc2c(cccc2NCC(=O)N(CCN(C)C)Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MQJAAEHAYZQXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N4O2/c1-20(2)17-33-14-15-36-26-22(18-33)9-7-11-24(26)31-16-25(35)34(13-12-32(3)4)19-21-8-5-6-10-23(21)27(28,29)30/h5-11,20,31H,12-19H2,1-4H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 506.61 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 121378963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).