1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea

C14H19BrN4O — CID 54132765

IUPAC1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea
SMILESCc1cccc(Br)c1NC(=O)N=C(N)N1CCCCC1
InChIInChI=1S/C14H19BrN4O/c1-10-6-5-7-11(15)12(10)17-14(20)18-13(16)19-8-3-2-4-9-19/h5-7H,2-4,8-9H2,1H3,(H3,16,17,18,20)
InChIKeyNVNAKTDVPBTJDW-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.09
Rot. Bonds1

About 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea

1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea (PubChem CID 54132765) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea.

Molecular Properties

Compound Name1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea
PubChem CID54132765
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea
SMILESCc1cccc(Br)c1NC(=O)N=C(N)N1CCCCC1
InChIInChI=1S/C14H19BrN4O/c1-10-6-5-7-11(15)12(10)17-14(20)18-13(16)19-8-3-2-4-9-19/h5-7H,2-4,8-9H2,1H3,(H3,16,17,18,20)
InChIKeyNVNAKTDVPBTJDW-UHFFFAOYSA-N
XLogP3.09
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea
CID 54554086
1-[amino(1,2-oxazolidin-2-yl)methylidene]-3-(2,6-dimethylphenyl)urea
CID 54427891
1-(diaminomethylidene)-3-(2,6-dimethylphenyl)urea;hydrochloride
CID 3052078
1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
CID 57004578
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
azetidin-1-yl-(2-bromo-6-methylphenyl)methanone
CID 130648617
N-[3-[[amino-[(E)-[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide
CID 71512309
N'-(2-methylanilino)azepane-1-carboximidamide
CID 10037578
N-[3-[[amino-[[amino(piperidin-1-yl)methylidene]amino]methylidene]amino]phenyl]acetamide;hydrochloride
CID 172751827
azepan-1-yl-(2-bromo-3-methylphenyl)methanone
CID 103852629
N-[3-[[amino(pyrrolidin-1-yl)methylidene]amino]-2-methylphenyl]acetamide
CID 19599228
1-(azepan-1-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109033510

Frequently Asked Questions

What is the IUPAC name of 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea?
The IUPAC name of 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea (CID 54132765) is 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea.
What is the SMILES notation for 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea?
The canonical SMILES for 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea is Cc1cccc(Br)c1NC(=O)N=C(N)N1CCCCC1.
What is the InChIKey of 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea?
The InChIKey is NVNAKTDVPBTJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-10-6-5-7-11(15)12(10)17-14(20)18-13(16)19-8-3-2-4-9-19/h5-7H,2-4,8-9H2,1H3,(H3,16,17,18,20).
What are the key properties of 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea?
1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea has a molecular weight of 339.24 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea is sourced from PubChem (CID 54132765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).