1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea

C12H18N2O — CID 100690270

IUPAC1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)N[C@@H](C#C)C(C)C
InChIInChI=1S/C12H18N2O/c1-5-7-8-9-13-12(15)14-11(6-2)10(3)4/h1-2,10-11H,7-9H2,3-4H3,(H2,13,14,15)/t11-/m0/s1
InChIKeyMTUPLQYZNSQJEK-NSHDSACASA-N
MW206.29 g/mol
LogP1.36
Rot. Bonds5

About 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea

1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea (PubChem CID 100690270) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea.

Molecular Properties

Compound Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
PubChem CID100690270
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
SMILESC#CCCCNC(=O)N[C@@H](C#C)C(C)C
InChIInChI=1S/C12H18N2O/c1-5-7-8-9-13-12(15)14-11(6-2)10(3)4/h1-2,10-11H,7-9H2,3-4H3,(H2,13,14,15)/t11-/m0/s1
InChIKeyMTUPLQYZNSQJEK-NSHDSACASA-N
XLogP1.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.36
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

2-(methylamino)-N-pent-4-ynylpropanamide
CID 106221794
1-[(3R)-4-methylpent-1-yn-3-yl]-3-[(3R)-3-[(R)-methylsulfinyl]butyl]urea
CID 129434504
1-butyl-3-pent-4-ynylurea
CID 103708294
3-methyl-5-oxo-5-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222413
1-tert-butyl-3-pent-4-ynylurea
CID 103753240
1-hex-5-ynyl-3-methylurea
CID 103757181
3-amino-2-methyl-N-pent-4-ynylpropanamide
CID 106221793
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
CID 106222858
2-bromo-N-hex-5-ynylpropanamide
CID 106211130
2-cyclopropyl-N-pent-4-ynylpropanamide
CID 103721944
2-hydroxy-3-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222830
2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
CID 106216120

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea?
The IUPAC name of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea (CID 100690270) is 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea.
What is the SMILES notation for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea?
The canonical SMILES for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea is C#CCCCNC(=O)N[C@@H](C#C)C(C)C.
What is the InChIKey of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea?
The InChIKey is MTUPLQYZNSQJEK-NSHDSACASA-N. The full InChI is InChI=1S/C12H18N2O/c1-5-7-8-9-13-12(15)14-11(6-2)10(3)4/h1-2,10-11H,7-9H2,3-4H3,(H2,13,14,15)/t11-/m0/s1.
What are the key properties of 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea?
1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea has a molecular weight of 206.29 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea is sourced from PubChem (CID 100690270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).