1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea

C18H31N5O2 — CID 100838892

IUPAC1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea
SMILESC[C@H](CNC(=O)N[C@@H]1CCCC[C@@H]1n1cccn1)N1CCOC[C@@H]1C
InChIInChI=1S/C18H31N5O2/c1-14(22-10-11-25-13-15(22)2)12-19-18(24)21-16-6-3-4-7-17(16)23-9-5-8-20-23/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H2,19,21,24)/t14-,15+,16-,17+/m1/s1
InChIKeyKMCKIJMQVDSURP-TWMKSMIVSA-N
MW349.48 g/mol
LogP1.78
Rot. Bonds5

About 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea

1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea (PubChem CID 100838892) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea
PubChem CID100838892
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea
SMILESC[C@H](CNC(=O)N[C@@H]1CCCC[C@@H]1n1cccn1)N1CCOC[C@@H]1C
InChIInChI=1S/C18H31N5O2/c1-14(22-10-11-25-13-15(22)2)12-19-18(24)21-16-6-3-4-7-17(16)23-9-5-8-20-23/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H2,19,21,24)/t14-,15+,16-,17+/m1/s1
InChIKeyKMCKIJMQVDSURP-TWMKSMIVSA-N
XLogP1.78
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]urea
CID 124866504
1-[(2R)-2-(5-methyl-1,3-thiazol-2-yl)propyl]-3-[(1S,2R)-2-pyrazol-1-ylcyclohexyl]urea
CID 129421233
(2S)-N-(2-fluoroethyl)-2-[[(1S,2R)-2-pyrazol-1-ylcyclohexyl]carbamoylamino]propanamide
CID 124850298
1-[(5-methyl-1H-pyrazol-4-yl)methyl]-3-(2-pyrazol-1-ylcyclohexyl)urea
CID 86789203
cis-(1S,2R)-2-methyl-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]cyclopropane-1-carboxamide
CID 124803825
(3R)-3-(4-chlorophenyl)-3-hydroxy-N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]propanamide
CID 129423990
N-[(2R)-2-[(3R)-3-methylmorpholin-4-yl]propyl]pyridin-2-amine
CID 129427083
N-[(2S)-2-[(3S)-3-methylmorpholin-4-yl]propyl]pyridin-2-amine
CID 96527242
3,3,3-trifluoro-N-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]propanamide
CID 98799112
1-ethyl-3-[2-(3-methylmorpholin-4-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111839279
2-methyl-1-(4-methylcyclohexyl)-3-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837100
1-(3-methyl-1,2-oxazol-5-yl)-3-[(1R,2S)-2-pyrazol-1-ylcyclopentyl]urea
CID 154845601

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea?
The IUPAC name of 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea (CID 100838892) is 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea.
What is the SMILES notation for 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea?
The canonical SMILES for 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea is C[C@H](CNC(=O)N[C@@H]1CCCC[C@@H]1n1cccn1)N1CCOC[C@@H]1C.
What is the InChIKey of 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea?
The InChIKey is KMCKIJMQVDSURP-TWMKSMIVSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14(22-10-11-25-13-15(22)2)12-19-18(24)21-16-6-3-4-7-17(16)23-9-5-8-20-23/h5,8-9,14-17H,3-4,6-7,10-13H2,1-2H3,(H2,19,21,24)/t14-,15+,16-,17+/m1/s1.
What are the key properties of 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea?
1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea has a molecular weight of 349.48 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(3S)-3-methylmorpholin-4-yl]propyl]-3-[(1R,2S)-2-pyrazol-1-ylcyclohexyl]urea is sourced from PubChem (CID 100838892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).