1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea

C14H27N3O2 — CID 71792523

IUPAC1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC#CCN(C(C)C)C(C)C
InChIInChI=1S/C14H27N3O2/c1-12(2)17(13(3)4)10-7-6-8-15-14(18)16-9-11-19-5/h12-13H,8-11H2,1-5H3,(H2,15,16,18)
InChIKeyVROHADPZFAXFRH-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.05
Rot. Bonds7

About 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea

1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea (PubChem CID 71792523) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea
PubChem CID71792523
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)NCC#CCN(C(C)C)C(C)C
InChIInChI=1S/C14H27N3O2/c1-12(2)17(13(3)4)10-7-6-8-15-14(18)16-9-11-19-5/h12-13H,8-11H2,1-5H3,(H2,15,16,18)
InChIKeyVROHADPZFAXFRH-UHFFFAOYSA-N
XLogP1.05
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-Methoxypropan-2-yl)urea
CID 3684317
3-Cyclopropyl-1-[2-(dimethylamino)ethyl]-1-(2-methoxyethyl)urea
CID 72044628
N-(pentan-3-yl)morpholine-4-carboxamide
CID 787327
N-(1-methoxypropan-2-yl)morpholine-4-carboxamide
CID 2904482
1-(2-Methoxyethyl)-3-(4-(pyrrolidin-1-yl)but-2-yn-1-yl)urea
CID 71792601
1-(2-Methoxyethyl)-3-(4-morpholinobut-2-yn-1-yl)urea
CID 71792735
4-Morpholinecarboxamide, N-(1-methylethyl)-
CID 3411412
1-[(2R)-butan-2-yl]-1-(2-hydroxyethyl)-3-[(2S)-1-methoxybutan-2-yl]urea
CID 129560616
1-Ethyl-1-(1-methoxypropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115605723
1-(2-Methoxyethyl)-1-(1-methoxypropan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115672442
1-(2-Methoxyethyl)-1-propan-2-yl-3-(2,2,2-trifluoroethyl)urea
CID 116657271
1-Methyl-3-[1-(2-methylpropoxy)propan-2-yl]-1-propylurea
CID 56823477

Frequently Asked Questions

What is the IUPAC name of 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea (CID 71792523) is 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea is COCCNC(=O)NCC#CCN(C(C)C)C(C)C.
What is the InChIKey of 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea?
The InChIKey is VROHADPZFAXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-12(2)17(13(3)4)10-7-6-8-15-14(18)16-9-11-19-5/h12-13H,8-11H2,1-5H3,(H2,15,16,18).
What are the key properties of 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea?
1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea has a molecular weight of 269.39 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[di(propan-2-yl)amino]but-2-ynyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 71792523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).