1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea

C21H27N3O — CID 70036178

IUPAC1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea
SMILESCN(C)CC1CCc2cc(N(C)C(=O)Nc3ccccc3)ccc2C1
InChIInChI=1S/C21H27N3O/c1-23(2)15-16-9-10-18-14-20(12-11-17(18)13-16)24(3)21(25)22-19-7-5-4-6-8-19/h4-8,11-12,14,16H,9-10,13,15H2,1-3H3,(H,22,25)
InChIKeyXRCDBVQKIUWLLL-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.02
Rot. Bonds4

About 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea

1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea (PubChem CID 70036178) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea.

Molecular Properties

Compound Name1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea
PubChem CID70036178
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea
SMILESCN(C)CC1CCc2cc(N(C)C(=O)Nc3ccccc3)ccc2C1
InChIInChI=1S/C21H27N3O/c1-23(2)15-16-9-10-18-14-20(12-11-17(18)13-16)24(3)21(25)22-19-7-5-4-6-8-19/h4-8,11-12,14,16H,9-10,13,15H2,1-3H3,(H,22,25)
InChIKeyXRCDBVQKIUWLLL-UHFFFAOYSA-N
XLogP4.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Isoproturon
CID 36679
Daimuron
CID 39238
1-Benzyl-3-(1-naphthyl)urea
CID 668231
Atglistatin
CID 71699712
1-(Naphthalen-2-yl)-3-phenylurea
CID 239526
1-(1-Naphthyl)-3-(P-tolyl)urea
CID 295006
Monodesmethylisoproturon
CID 182167
Urea, N,N''-1,5-naphthalenediylbis[N',N'-dimethyl-
CID 99645
1-Benzyl-1-methyl-3-phenylurea
CID 306455
Urea, N,N''-(methylenedi-4,1-phenylene)bis[N',N'-dimethyl-
CID 305607
Nevanimibe
CID 131679
Acetamide, N-(9,10-dihydro-2-phenanthryl)-
CID 28996

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea?
The IUPAC name of 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea (CID 70036178) is 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea.
What is the SMILES notation for 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea?
The canonical SMILES for 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea is CN(C)CC1CCc2cc(N(C)C(=O)Nc3ccccc3)ccc2C1.
What is the InChIKey of 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea?
The InChIKey is XRCDBVQKIUWLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-23(2)15-16-9-10-18-14-20(12-11-17(18)13-16)24(3)21(25)22-19-7-5-4-6-8-19/h4-8,11-12,14,16H,9-10,13,15H2,1-3H3,(H,22,25).
What are the key properties of 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea?
1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea has a molecular weight of 337.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-1-methyl-3-phenylurea is sourced from PubChem (CID 70036178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).