1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea

C19H31N7O — CID 128969467

IUPAC1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea
SMILESCCN1CCC[C@@H](CN(C)C(=O)NCCn2ccnc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H31N7O/c1-4-26-9-5-6-16(18(26)17-12-22-24(3)14-17)13-23(2)19(27)21-8-11-25-10-7-20-15-25/h7,10,12,14-16,18H,4-6,8-9,11,13H2,1-3H3,(H,21,27)/t16-,18+/m0/s1
InChIKeyBSXXZSFWCJAJET-FUHWJXTLSA-N
MW373.51 g/mol
LogP1.73
Rot. Bonds7

About 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea

1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea (PubChem CID 128969467) has the molecular formula C19H31N7O and a molecular weight of 373.51 g/mol. Its IUPAC name is 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea.

Molecular Properties

Compound Name1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea
PubChem CID128969467
Molecular FormulaC19H31N7O
Molecular Weight373.51 g/mol
Exact Mass373.26
IUPAC Name1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea
SMILESCCN1CCC[C@@H](CN(C)C(=O)NCCn2ccnc2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C19H31N7O/c1-4-26-9-5-6-16(18(26)17-12-22-24(3)14-17)13-23(2)19(27)21-8-11-25-10-7-20-15-25/h7,10,12,14-16,18H,4-6,8-9,11,13H2,1-3H3,(H,21,27)/t16-,18+/m0/s1
InChIKeyBSXXZSFWCJAJET-FUHWJXTLSA-N
XLogP1.73
TPSA71.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1-methyl-3-pyridin-3-ylurea
CID 128965192
2-acetamido-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylacetamide
CID 128992181
3-(2-imidazol-1-ylethyl)-1-methyl-1-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]urea
CID 128970799
(2R)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-pyridin-3-ylpropanamide
CID 129331889
2-imidazol-1-yl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]ethanamine
CID 128998321
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-6-oxaspiro[2.5]octane-2-carboxamide
CID 129006504
(3R)-1-acetyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylpyrrolidine-3-carboxamide
CID 129329559
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N,4-dimethylmorpholine-2-carboxamide
CID 128993545
4-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]benzamide
CID 129005481
1-methyl-1-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-pyridin-3-ylurea
CID 128996441
2-chloro-N-[[1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-fluoro-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 166427750
(2S)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-2-thiophen-2-ylpropanamide
CID 129328845

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea?
The IUPAC name of 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea (CID 128969467) is 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea.
What is the SMILES notation for 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea?
The canonical SMILES for 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea is CCN1CCC[C@@H](CN(C)C(=O)NCCn2ccnc2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea?
The InChIKey is BSXXZSFWCJAJET-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H31N7O/c1-4-26-9-5-6-16(18(26)17-12-22-24(3)14-17)13-23(2)19(27)21-8-11-25-10-7-20-15-25/h7,10,12,14-16,18H,4-6,8-9,11,13H2,1-3H3,(H,21,27)/t16-,18+/m0/s1.
What are the key properties of 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea?
1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea has a molecular weight of 373.51 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3-(2-imidazol-1-ylethyl)-1-methylurea is sourced from PubChem (CID 128969467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).