1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea

C16H23N3O — CID 90554279

IUPAC1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
SMILESCN(C)c1ccc(C#CCNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,3)18-15(20)17-12-6-7-13-8-10-14(11-9-13)19(4)5/h8-11H,12H2,1-5H3,(H2,17,18,20)
InChIKeyXUNPIPUJAHCKIT-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.20
Rot. Bonds2

About 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea

1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea (PubChem CID 90554279) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
PubChem CID90554279
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
SMILESCN(C)c1ccc(C#CCNC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C16H23N3O/c1-16(2,3)18-15(20)17-12-6-7-13-8-10-14(11-9-13)19(4)5/h8-11H,12H2,1-5H3,(H2,17,18,20)
InChIKeyXUNPIPUJAHCKIT-UHFFFAOYSA-N
XLogP2.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
N-[4-[3-(tert-butylcarbamoylamino)prop-1-ynyl]phenyl]acetamide
CID 90554161
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2,2-diphenylacetamide
CID 90551907
1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea
CID 90554297
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
4-[3-[[4-(dimethylamino)benzoyl]amino]prop-1-ynyl]benzamide
CID 90549900
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]cyclopentanecarboxamide
CID 90551805
4-(dimethylamino)-N-[3-(4-fluorophenyl)prop-2-ynyl]benzamide
CID 90548264
1-tert-butyl-3-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]urea
CID 7496154
2-(4-chlorophenoxy)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-methylpropanamide
CID 90551885
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
1-(2,3-dimethoxyphenyl)-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554302

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea (CID 90554279) is 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea is CN(C)c1ccc(C#CCNC(=O)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
The InChIKey is XUNPIPUJAHCKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-16(2,3)18-15(20)17-12-6-7-13-8-10-14(11-9-13)19(4)5/h8-11H,12H2,1-5H3,(H2,17,18,20).
What are the key properties of 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea?
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea has a molecular weight of 273.38 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 90554279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).