1-[4-(butylamino)phenyl]-3-methylurea

C12H19N3O — CID 43744434

IUPAC1-[4-(butylamino)phenyl]-3-methylurea
SMILESCCCCNc1ccc(NC(=O)NC)cc1
InChIInChI=1S/C12H19N3O/c1-3-4-9-14-10-5-7-11(8-6-10)15-12(16)13-2/h5-8,14H,3-4,9H2,1-2H3,(H2,13,15,16)
InChIKeyCBFVDZKBHFZFNL-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.65
Rot. Bonds5

About 1-[4-(butylamino)phenyl]-3-methylurea

1-[4-(butylamino)phenyl]-3-methylurea (PubChem CID 43744434) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[4-(butylamino)phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-(butylamino)phenyl]-3-methylurea
PubChem CID43744434
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-[4-(butylamino)phenyl]-3-methylurea
SMILESCCCCNc1ccc(NC(=O)NC)cc1
InChIInChI=1S/C12H19N3O/c1-3-4-9-14-10-5-7-11(8-6-10)15-12(16)13-2/h5-8,14H,3-4,9H2,1-2H3,(H2,13,15,16)
InChIKeyCBFVDZKBHFZFNL-UHFFFAOYSA-N
XLogP2.65
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(3-methylsulfanylpropylamino)phenyl]urea
CID 43744307
1-[4-(3,3-dimethylbutylamino)phenyl]-3-methylurea
CID 62950033
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
1-[4-[2-(tert-butylamino)ethylamino]phenyl]-3-methylurea
CID 107445245
2-[4-(butylamino)phenyl]-N-methylacetamide
CID 43714159
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
1-(4-ethylphenyl)-3-methylurea
CID 54250791
1-[4-(butylamino)phenyl]-3-(5-methyl-1H-pyrazol-4-yl)urea
CID 166689610
ethane;1-(4-ethylphenyl)-3-methylurea
CID 143679761
1-[5-(butylamino)-2-pyridinyl]-3-phenylurea
CID 113024016
1-methyl-3-phenylurea;propane
CID 142949663

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylamino)phenyl]-3-methylurea?
The IUPAC name of 1-[4-(butylamino)phenyl]-3-methylurea (CID 43744434) is 1-[4-(butylamino)phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-(butylamino)phenyl]-3-methylurea?
The canonical SMILES for 1-[4-(butylamino)phenyl]-3-methylurea is CCCCNc1ccc(NC(=O)NC)cc1.
What is the InChIKey of 1-[4-(butylamino)phenyl]-3-methylurea?
The InChIKey is CBFVDZKBHFZFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-4-9-14-10-5-7-11(8-6-10)15-12(16)13-2/h5-8,14H,3-4,9H2,1-2H3,(H2,13,15,16).
What are the key properties of 1-[4-(butylamino)phenyl]-3-methylurea?
1-[4-(butylamino)phenyl]-3-methylurea has a molecular weight of 221.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylamino)phenyl]-3-methylurea is sourced from PubChem (CID 43744434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).