1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

C17H30N4O — CID 28991251

IUPAC1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESC#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C
InChIInChI=1S/C17H30N4O/c1-5-7-20(4)11-15-12-21-8-6-14(15)9-16(21)10-18-17(22)19-13(2)3/h1,13-16H,6-12H2,2-4H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyCPBQVTFLENIRBR-HRCADAONSA-N
MW306.45 g/mol
LogP0.97
Rot. Bonds6

About 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 28991251) has the molecular formula C17H30N4O and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID28991251
Molecular FormulaC17H30N4O
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
SMILESC#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C
InChIInChI=1S/C17H30N4O/c1-5-7-20(4)11-15-12-21-8-6-14(15)9-16(21)10-18-17(22)19-13(2)3/h1,13-16H,6-12H2,2-4H3,(H2,18,19,22)/t14-,15-,16+/m0/s1
InChIKeyCPBQVTFLENIRBR-HRCADAONSA-N
XLogP0.97
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 50.97
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-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea (CID 28991251) is 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C.
What is the InChIKey of 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is CPBQVTFLENIRBR-HRCADAONSA-N. The full InChI is InChI=1S/C17H30N4O/c1-5-7-20(4)11-15-12-21-8-6-14(15)9-16(21)10-18-17(22)19-13(2)3/h1,13-16H,6-12H2,2-4H3,(H2,18,19,22)/t14-,15-,16+/m0/s1.
What are the key properties of 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 306.45 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S,5S)-5-[[methyl(prop-2-ynyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 28991251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).