1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride

C20H26ClN3O — CID 19936132

IUPAC1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
SMILESCN(C)c1ccc(NC(=O)NC2CCCCc3ccccc32)cc1.Cl
InChIInChI=1S/C20H25N3O.ClH/c1-23(2)17-13-11-16(12-14-17)21-20(24)22-19-10-6-4-8-15-7-3-5-9-18(15)19;/h3,5,7,9,11-14,19H,4,6,8,10H2,1-2H3,(H2,21,22,24);1H
InChIKeyDGEQBBSKUPOYRC-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.76
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride

1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride (PubChem CID 19936132) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
PubChem CID19936132
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
SMILESCN(C)c1ccc(NC(=O)NC2CCCCc3ccccc32)cc1.Cl
InChIInChI=1S/C20H25N3O.ClH/c1-23(2)17-13-11-16(12-14-17)21-20(24)22-19-10-6-4-8-15-7-3-5-9-18(15)19;/h3,5,7,9,11-14,19H,4,6,8,10H2,1-2H3,(H2,21,22,24);1H
InChIKeyDGEQBBSKUPOYRC-UHFFFAOYSA-N
XLogP4.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 26848239
1-(4-fluorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 26848241
4-(dimethylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 4681400
1-cycloheptyl-3-[4-(dimethylamino)phenyl]-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride
CID 19785673
1-[3-(dimethylamino)-2-methylphenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 126777919
1-[3-(dimethylsulfamoyl)phenyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47032068
2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2523881
4-acetamido-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7688434
2,2-dimethyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 166867733
3-(dimethylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2441074
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 841694
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride (CID 19936132) is 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride is CN(C)c1ccc(NC(=O)NC2CCCCc3ccccc32)cc1.Cl.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?
The InChIKey is DGEQBBSKUPOYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O.ClH/c1-23(2)17-13-11-16(12-14-17)21-20(24)22-19-10-6-4-8-15-7-3-5-9-18(15)19;/h3,5,7,9,11-14,19H,4,6,8,10H2,1-2H3,(H2,21,22,24);1H.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride?
1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride has a molecular weight of 359.90 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)urea;hydrochloride is sourced from PubChem (CID 19936132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).