1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

C17H28N4O — CID 95598516

IUPAC1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCC(C)N1CCC[C@H](CNC(=O)N[C@@H](C)c2cccnc2)C1
InChIInChI=1S/C17H28N4O/c1-13(2)21-9-5-6-15(12-21)10-19-17(22)20-14(3)16-7-4-8-18-11-16/h4,7-8,11,13-15H,5-6,9-10,12H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyXBALNODHOZDCGR-LSDHHAIUSA-N
MW304.44 g/mol
LogP2.56
Rot. Bonds5

About 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea

1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (PubChem CID 95598516) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
PubChem CID95598516
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
SMILESCC(C)N1CCC[C@H](CNC(=O)N[C@@H](C)c2cccnc2)C1
InChIInChI=1S/C17H28N4O/c1-13(2)21-9-5-6-15(12-21)10-19-17(22)20-14(3)16-7-4-8-18-11-16/h4,7-8,11,13-15H,5-6,9-10,12H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1
InChIKeyXBALNODHOZDCGR-LSDHHAIUSA-N
XLogP2.56
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea with MolForge

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Related Compounds

1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(1-pyridin-3-ylethyl)urea
CID 56827109
1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 98763620
1-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 95598503
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1-pyridin-3-ylethanamine
CID 61208112
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94163988
2-amino-2-phenyl-N-[(1-propan-2-ylpiperidin-3-yl)methyl]acetamide
CID 119866660
2-(cyclopropylmethylamino)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81404899
N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 125137746
3-[(4-methylpiperidin-1-yl)methyl]-N-(1-pyridin-3-ylethyl)piperidine-1-carboxamide
CID 56825492
1-[(1S)-1-pyridin-3-ylethyl]-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 94160263
N-[2-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoylamino]ethyl]benzamide
CID 95977877
1-[[(2R,3R)-2-phenyloxan-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 124832309

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The IUPAC name of 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea (CID 95598516) is 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is CC(C)N1CCC[C@H](CNC(=O)N[C@@H](C)c2cccnc2)C1.
What is the InChIKey of 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
The InChIKey is XBALNODHOZDCGR-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N4O/c1-13(2)21-9-5-6-15(12-21)10-19-17(22)20-14(3)16-7-4-8-18-11-16/h4,7-8,11,13-15H,5-6,9-10,12H2,1-3H3,(H2,19,20,22)/t14-,15+/m0/s1.
What are the key properties of 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea?
1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea has a molecular weight of 304.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-3-[(1S)-1-pyridin-3-ylethyl]urea is sourced from PubChem (CID 95598516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).