1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea

C15H20N2O — CID 97098548

IUPAC1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
SMILESC#CC[C@@H](NC(=O)NCCCC)c1ccccc1
InChIInChI=1S/C15H20N2O/c1-3-5-12-16-15(18)17-14(9-4-2)13-10-7-6-8-11-13/h2,6-8,10-11,14H,3,5,9,12H2,1H3,(H2,16,17,18)/t14-/m1/s1
InChIKeyUVBOXNHHSCOXLU-CQSZACIVSA-N
MW244.34 g/mol
LogP2.85
Rot. Bonds6

About 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea

1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea (PubChem CID 97098548) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
PubChem CID97098548
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea
SMILESC#CC[C@@H](NC(=O)NCCCC)c1ccccc1
InChIInChI=1S/C15H20N2O/c1-3-5-12-16-15(18)17-14(9-4-2)13-10-7-6-8-11-13/h2,6-8,10-11,14H,3,5,9,12H2,1H3,(H2,16,17,18)/t14-/m1/s1
InChIKeyUVBOXNHHSCOXLU-CQSZACIVSA-N
XLogP2.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

1-butyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 94740192
1-hexyl-3-[(1R)-2-hydroxy-1-phenylethyl]urea
CID 59924188
1-(1-phenylbut-3-ynyl)-3-prop-2-enylurea
CID 75390293
1-benzhydryl-3-octadecylurea
CID 142646590
1-(3-methyl-1-phenylbutyl)-3-propylurea
CID 133230839
(2R)-2-(pentylcarbamoylamino)-2-phenylacetic acid
CID 61183256
1-[(1S)-1,2-diphenylethyl]-3-prop-2-ynylurea
CID 36512732
[2-(hexylcarbamoylamino)-2-phenylethyl] dihydrogen phosphate
CID 18339910
1-butyl-3-(3-phenylbutyl)urea
CID 115600283
4-[[(1R)-2-hydroxy-1-phenylethyl]carbamoylamino]butanoic acid
CID 122022193
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
N-butyl-2-phenylpropanamide
CID 101453557

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea?
The IUPAC name of 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea (CID 97098548) is 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea.
What is the SMILES notation for 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea?
The canonical SMILES for 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea is C#CC[C@@H](NC(=O)NCCCC)c1ccccc1.
What is the InChIKey of 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea?
The InChIKey is UVBOXNHHSCOXLU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-5-12-16-15(18)17-14(9-4-2)13-10-7-6-8-11-13/h2,6-8,10-11,14H,3,5,9,12H2,1H3,(H2,16,17,18)/t14-/m1/s1.
What are the key properties of 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea?
1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea has a molecular weight of 244.34 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(1R)-1-phenylbut-3-ynyl]urea is sourced from PubChem (CID 97098548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).