1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea

C16H22N2O2 — CID 124885324

IUPAC1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea
SMILESC#C[C@H](NC(=O)Nc1cccc(OCCC)c1)C(C)C
InChIInChI=1S/C16H22N2O2/c1-5-10-20-14-9-7-8-13(11-14)17-16(19)18-15(6-2)12(3)4/h2,7-9,11-12,15H,5,10H2,1,3-4H3,(H2,17,18,19)/t15-/m0/s1
InChIKeyXNHMOQNFPQKLHI-HNNXBMFYSA-N
MW274.36 g/mol
LogP3.25
Rot. Bonds6

About 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea

1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea (PubChem CID 124885324) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea
PubChem CID124885324
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea
SMILESC#C[C@H](NC(=O)Nc1cccc(OCCC)c1)C(C)C
InChIInChI=1S/C16H22N2O2/c1-5-10-20-14-9-7-8-13(11-14)17-16(19)18-15(6-2)12(3)4/h2,7-9,11-12,15H,5,10H2,1,3-4H3,(H2,17,18,19)/t15-/m0/s1
InChIKeyXNHMOQNFPQKLHI-HNNXBMFYSA-N
XLogP3.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.25
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

(2R)-2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 78972422
2-[(3-ethoxyphenyl)carbamoylamino]propanoic acid
CID 54967557
1-(3-chlorophenyl)-3-(3-propoxyphenyl)urea
CID 17096715
N-propan-2-yl-3-[(3-propoxybenzoyl)amino]benzamide
CID 17197490
4-(phenylcarbamoylamino)-N-(3-propoxyphenyl)benzamide
CID 38825151
4-propan-2-yloxy-N-(3-propoxyphenyl)benzamide
CID 17096762
3-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17140377
3-(3-methylbutoxy)-N-(3-propoxyphenyl)benzamide
CID 17096779
ethyl N-(3-propoxyphenyl)carbamate
CID 60643143
3-ethoxy-N-(3-propoxyphenyl)benzamide
CID 17096771
1-(3-butan-2-yloxyphenyl)-3-(3-methylbutan-2-yl)urea
CID 47392478
3-amino-4-oxo-4-(3-propoxyanilino)butanoic acid
CID 64894519

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea?
The IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea (CID 124885324) is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea.
What is the SMILES notation for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea?
The canonical SMILES for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea is C#C[C@H](NC(=O)Nc1cccc(OCCC)c1)C(C)C.
What is the InChIKey of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea?
The InChIKey is XNHMOQNFPQKLHI-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-10-20-14-9-7-8-13(11-14)17-16(19)18-15(6-2)12(3)4/h2,7-9,11-12,15H,5,10H2,1,3-4H3,(H2,17,18,19)/t15-/m0/s1.
What are the key properties of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea?
1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea has a molecular weight of 274.36 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-(3-propoxyphenyl)urea is sourced from PubChem (CID 124885324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).