1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea

C16H26N4O — CID 97028725

IUPAC1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea
SMILESCCN1CC[C@H](N(C)C(=O)NCc2ccncc2)[C@H](C)C1
InChIInChI=1S/C16H26N4O/c1-4-20-10-7-15(13(2)12-20)19(3)16(21)18-11-14-5-8-17-9-6-14/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H,18,21)/t13-,15+/m1/s1
InChIKeyLMHPIRAAAZWFLV-HIFRSBDPSA-N
MW290.41 g/mol
LogP1.95
Rot. Bonds4

About 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea

1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea (PubChem CID 97028725) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea
PubChem CID97028725
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea
SMILESCCN1CC[C@H](N(C)C(=O)NCc2ccncc2)[C@H](C)C1
InChIInChI=1S/C16H26N4O/c1-4-20-10-7-15(13(2)12-20)19(3)16(21)18-11-14-5-8-17-9-6-14/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H,18,21)/t13-,15+/m1/s1
InChIKeyLMHPIRAAAZWFLV-HIFRSBDPSA-N
XLogP1.95
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-3-(2-methoxyethyl)-1-methylurea
CID 96542994
4-[[[(1,3-dimethylpiperidin-4-yl)-methylcarbamoyl]amino]methyl]-N,N-diethylbenzamide
CID 136513710
1-N,3-N-bis(1-ethyl-3-methylpiperidin-4-yl)-1-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 166198840
1-(1-benzyl-3-methylpiperidin-4-yl)-1-methyl-3-prop-2-ynylurea
CID 71848262
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-prop-2-ynylurea
CID 96542989
1-[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-[2-(2,2,2-trifluoroethoxy)phenyl]urea
CID 97099748
N-(1-ethyl-3-methylpiperidin-4-yl)-N-methyl-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414177
(3R)-3-amino-N-[(3S,4S)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 124683430
5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 129358148
2-[methyl(pyridin-4-ylmethylcarbamoyl)amino]acetic acid
CID 43135912
3-[3-[[(3R,4R)-1-ethyl-3-methylpiperidin-4-yl]-methylamino]-3-oxopropyl]-N-methylbenzamide
CID 97239927
1-[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 98773676

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea (CID 97028725) is 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea is CCN1CC[C@H](N(C)C(=O)NCc2ccncc2)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea?
The InChIKey is LMHPIRAAAZWFLV-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H26N4O/c1-4-20-10-7-15(13(2)12-20)19(3)16(21)18-11-14-5-8-17-9-6-14/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H,18,21)/t13-,15+/m1/s1.
What are the key properties of 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea?
1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea has a molecular weight of 290.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-ethyl-3-methylpiperidin-4-yl]-1-methyl-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 97028725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).