1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea

C15H25N3O2 — CID 100691105

IUPAC1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea
SMILESC#C[C@@H](NC(=O)NCC1(N2CCOCC2)CC1)C(C)C
InChIInChI=1S/C15H25N3O2/c1-4-13(12(2)3)17-14(19)16-11-15(5-6-15)18-7-9-20-10-8-18/h1,12-13H,5-11H2,2-3H3,(H2,16,17,19)/t13-/m1/s1
InChIKeyUMXCFONGWNEALH-CYBMUJFWSA-N
MW279.38 g/mol
LogP0.81
Rot. Bonds5

About 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea

1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea (PubChem CID 100691105) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea
PubChem CID100691105
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea
SMILESC#C[C@@H](NC(=O)NCC1(N2CCOCC2)CC1)C(C)C
InChIInChI=1S/C15H25N3O2/c1-4-13(12(2)3)17-14(19)16-11-15(5-6-15)18-7-9-20-10-8-18/h1,12-13H,5-11H2,2-3H3,(H2,16,17,19)/t13-/m1/s1
InChIKeyUMXCFONGWNEALH-CYBMUJFWSA-N
XLogP0.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea?
The IUPAC name of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea (CID 100691105) is 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea?
The canonical SMILES for 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea is C#C[C@@H](NC(=O)NCC1(N2CCOCC2)CC1)C(C)C.
What is the InChIKey of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea?
The InChIKey is UMXCFONGWNEALH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-4-13(12(2)3)17-14(19)16-11-15(5-6-15)18-7-9-20-10-8-18/h1,12-13H,5-11H2,2-3H3,(H2,16,17,19)/t13-/m1/s1.
What are the key properties of 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea?
1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea has a molecular weight of 279.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-methylpent-1-yn-3-yl]-3-[(1-morpholin-4-ylcyclopropyl)methyl]urea is sourced from PubChem (CID 100691105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).