[4-[4-(methylamino)but-1-ynyl]phenyl]urea

C12H15N3O — CID 170464678

IUPAC[4-[4-(methylamino)but-1-ynyl]phenyl]urea
SMILESCNCCC#Cc1ccc(NC(N)=O)cc1
InChIInChI=1S/C12H15N3O/c1-14-9-3-2-4-10-5-7-11(8-6-10)15-12(13)16/h5-8,14H,3,9H2,1H3,(H3,13,15,16)
InChIKeyNIFRXPNTUPVQCS-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.14
Rot. Bonds3

About [4-[4-(methylamino)but-1-ynyl]phenyl]urea

[4-[4-(methylamino)but-1-ynyl]phenyl]urea (PubChem CID 170464678) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is [4-[4-(methylamino)but-1-ynyl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-(methylamino)but-1-ynyl]phenyl]urea
PubChem CID170464678
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name[4-[4-(methylamino)but-1-ynyl]phenyl]urea
SMILESCNCCC#Cc1ccc(NC(N)=O)cc1
InChIInChI=1S/C12H15N3O/c1-14-9-3-2-4-10-5-7-11(8-6-10)15-12(13)16/h5-8,14H,3,9H2,1H3,(H3,13,15,16)
InChIKeyNIFRXPNTUPVQCS-UHFFFAOYSA-N
XLogP1.14
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(methylamino)but-1-ynyl]phenyl]-3-oxobutanamide
CID 170465249
4-[4-(methylamino)but-1-ynyl]phenol
CID 170463741
[4-[4-(methylamino)but-1-ynyl]phenyl]methanol
CID 170463909
N-[4-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 60804040
2-chloro-N-[4-(4-chlorobut-1-ynyl)phenyl]acetamide
CID 170468384
methyl 2-amino-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464952
2-[2-fluoro-5-[4-(methylamino)but-1-ynyl]phenyl]acetic acid
CID 170464819
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpropanamide
CID 54922436
1-[2-hydroxy-5-[4-(methylamino)but-1-ynyl]phenyl]propan-1-one
CID 170464839
methyl 2-chloro-5-[4-(methylamino)but-1-ynyl]benzoate
CID 170464829
N-[4-(4-hydroxybut-1-ynyl)phenyl]-3,3-dimethylbutanamide
CID 60803690
N-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylsulfanylacetamide
CID 60804215

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylamino)but-1-ynyl]phenyl]urea?
The IUPAC name of [4-[4-(methylamino)but-1-ynyl]phenyl]urea (CID 170464678) is [4-[4-(methylamino)but-1-ynyl]phenyl]urea.
What is the SMILES notation for [4-[4-(methylamino)but-1-ynyl]phenyl]urea?
The canonical SMILES for [4-[4-(methylamino)but-1-ynyl]phenyl]urea is CNCCC#Cc1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[4-(methylamino)but-1-ynyl]phenyl]urea?
The InChIKey is NIFRXPNTUPVQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-14-9-3-2-4-10-5-7-11(8-6-10)15-12(13)16/h5-8,14H,3,9H2,1H3,(H3,13,15,16).
What are the key properties of [4-[4-(methylamino)but-1-ynyl]phenyl]urea?
[4-[4-(methylamino)but-1-ynyl]phenyl]urea has a molecular weight of 217.27 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylamino)but-1-ynyl]phenyl]urea is sourced from PubChem (CID 170464678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).