1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride

C13H21Cl2N3O — CID 3060919

IUPAC1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
SMILESCc1cccc(Cl)c1NC(=O)NCCCN(C)C.Cl
InChIInChI=1S/C13H20ClN3O.ClH/c1-10-6-4-7-11(14)12(10)16-13(18)15-8-5-9-17(2)3;/h4,6-7H,5,8-9H2,1-3H3,(H2,15,16,18);1H
InChIKeyFKDZLKIPHLVXMQ-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.14
Rot. Bonds5

About 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride

1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride (PubChem CID 3060919) has the molecular formula C13H21Cl2N3O and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
PubChem CID3060919
Molecular FormulaC13H21Cl2N3O
Molecular Weight306.24 g/mol
Exact Mass305.11
IUPAC Name1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride
SMILESCc1cccc(Cl)c1NC(=O)NCCCN(C)C.Cl
InChIInChI=1S/C13H20ClN3O.ClH/c1-10-6-4-7-11(14)12(10)16-13(18)15-8-5-9-17(2)3;/h4,6-7H,5,8-9H2,1-3H3,(H2,15,16,18);1H
InChIKeyFKDZLKIPHLVXMQ-UHFFFAOYSA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-6-methylphenyl)-3-[3-(diethylamino)propyl]urea;hydrochloride
CID 21153854
4-[(2-chloro-6-methylphenyl)carbamoylamino]butanoic acid
CID 66252746
5-[(2-chloro-6-methylphenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686781
1-[3-(2-chlorophenoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 108883611
2-(dimethylamino)ethyl N-(2-chloro-6-methylphenyl)carbamate;hydrochloride
CID 138398477
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445
2-[2-[(2-chloro-6-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463759
N-[3-(dimethylamino)propyl]-2-(2,6-dimethylanilino)acetamide
CID 108995266
1-(2-chloro-6-fluorophenyl)-3-[3-(diethylamino)propyl]urea
CID 108896533
1-[3-(dimethylamino)propyl]-3-naphthalen-1-ylurea;hydrochloride
CID 134126097
3-N-(2-chloro-4,6-dimethylphenyl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053445

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride?
The IUPAC name of 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride (CID 3060919) is 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride is Cc1cccc(Cl)c1NC(=O)NCCCN(C)C.Cl.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride?
The InChIKey is FKDZLKIPHLVXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O.ClH/c1-10-6-4-7-11(14)12(10)16-13(18)15-8-5-9-17(2)3;/h4,6-7H,5,8-9H2,1-3H3,(H2,15,16,18);1H.
What are the key properties of 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride?
1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride has a molecular weight of 306.24 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)-3-[3-(dimethylamino)propyl]urea;hydrochloride is sourced from PubChem (CID 3060919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).