benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea

C27H37F3N4O — CID 143454494

IUPACbenzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea
SMILESCN(C)CCCNC(=O)NCC1CCC2CNc3ccc(C(F)(F)F)cc3C2C1.c1ccccc1
InChIInChI=1S/C21H31F3N4O.C6H6/c1-28(2)9-3-8-25-20(29)27-12-14-4-5-15-13-26-19-7-6-16(21(22,23)24)11-18(19)17(15)10-14;1-2-4-6-5-3-1/h6-7,11,14-15,17,26H,3-5,8-10,12-13H2,1-2H3,(H2,25,27,29);1-6H
InChIKeyWXYYXQXKKXFLCE-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.57
Rot. Bonds6

About benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea

benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea (PubChem CID 143454494) has the molecular formula C27H37F3N4O and a molecular weight of 490.61 g/mol. Its IUPAC name is benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea.

Molecular Properties

Compound Namebenzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea
PubChem CID143454494
Molecular FormulaC27H37F3N4O
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC Namebenzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea
SMILESCN(C)CCCNC(=O)NCC1CCC2CNc3ccc(C(F)(F)F)cc3C2C1.c1ccccc1
InChIInChI=1S/C21H31F3N4O.C6H6/c1-28(2)9-3-8-25-20(29)27-12-14-4-5-15-13-26-19-7-6-16(21(22,23)24)11-18(19)17(15)10-14;1-2-4-6-5-3-1/h6-7,11,14-15,17,26H,3-5,8-10,12-13H2,1-2H3,(H2,25,27,29);1-6H
InChIKeyWXYYXQXKKXFLCE-UHFFFAOYSA-N
XLogP5.57
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2s,4r)-2-Methyl-4-(Phenylamino)-6-[4-(Piperidin-1-Ylmethyl)phenyl]-3,4-Dihydroquinolin-1(2h)-Yl]ethanone
CID 68161075
N-(2-ethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 3869589
6,7-dimethyl-4-methylene-3-phenyl-3,4-dihydro-2(1H)-quinazolinone
CID 899340
N-(2,4-dimethylphenyl)-3,4-dihydroisoquinoline-2(1H)-carboxamide
CID 24127759
N-(3,4-dimethylphenyl)-3,4-dihydroquinoline-1(2H)-carboxamide
CID 24818459
6-methyl-4-methylidene-3-(4-methylphenyl)-1H-quinazolin-2-one
CID 744400
N-[3-(4-phenylpiperazin-1-yl)propyl]-N'-[2-(trifluoromethyl)phenyl]urea
CID 3245130
N-(2,6-dimethylphenyl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 15989491
(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 663695
N-(4-methylphenyl)-3,4-dihydro-2(1H)-isoquinolinecarboxamide
CID 1839030
N-cyclohexyl-2,2,4,6-tetramethyl-3,4-dihydroquinoline-1(2H)-carboxamide
CID 2874228
N-cyclohexyl-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide
CID 3127093

Frequently Asked Questions

What is the IUPAC name of benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea?
The IUPAC name of benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea (CID 143454494) is benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea.
What is the SMILES notation for benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea?
The canonical SMILES for benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea is CN(C)CCCNC(=O)NCC1CCC2CNc3ccc(C(F)(F)F)cc3C2C1.c1ccccc1.
What is the InChIKey of benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea?
The InChIKey is WXYYXQXKKXFLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O.C6H6/c1-28(2)9-3-8-25-20(29)27-12-14-4-5-15-13-26-19-7-6-16(21(22,23)24)11-18(19)17(15)10-14;1-2-4-6-5-3-1/h6-7,11,14-15,17,26H,3-5,8-10,12-13H2,1-2H3,(H2,25,27,29);1-6H.
What are the key properties of benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea?
benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea has a molecular weight of 490.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-[3-(dimethylamino)propyl]-3-[[2-(trifluoromethyl)-5,6,6a,7,8,9,10,10a-octahydrophenanthridin-9-yl]methyl]urea is sourced from PubChem (CID 143454494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).