1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

C16H29N5O — CID 95932504

IUPAC1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC1CCN([C@@H](C)CNC(=O)N[C@@H](C)c2cnn(C)c2)CC1
InChIInChI=1S/C16H29N5O/c1-12-5-7-21(8-6-12)13(2)9-17-16(22)19-14(3)15-10-18-20(4)11-15/h10-14H,5-9H2,1-4H3,(H2,17,19,22)/t13-,14-/m0/s1
InChIKeyIHAIYAIZLCPTME-KBPBESRZSA-N
MW307.44 g/mol
LogP1.90
Rot. Bonds5

About 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 95932504) has the molecular formula C16H29N5O and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID95932504
Molecular FormulaC16H29N5O
Molecular Weight307.44 g/mol
Exact Mass307.24
IUPAC Name1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESCC1CCN([C@@H](C)CNC(=O)N[C@@H](C)c2cnn(C)c2)CC1
InChIInChI=1S/C16H29N5O/c1-12-5-7-21(8-6-12)13(2)9-17-16(22)19-14(3)15-10-18-20(4)11-15/h10-14H,5-9H2,1-4H3,(H2,17,19,22)/t13-,14-/m0/s1
InChIKeyIHAIYAIZLCPTME-KBPBESRZSA-N
XLogP1.90
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea with MolForge

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Related Compounds

1-(4-methylcyclohexyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 71868289
1-(3-hydroxybutyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507032
1-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111481801
1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 35276366
1-(2-hydroxy-2-propylpentyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111507020
1-[2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-4-ylmethyl)urea
CID 60598083
1-(2-hydroxy-2-naphthalen-2-ylethyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111481795
1-(1-methylpiperidin-4-yl)-3-[(2R)-2-(4-methylpiperidin-1-yl)propyl]urea
CID 95681890
1-[2-(hydroxymethyl)cyclohexyl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 111631153
1-(4-hydroxy-2-methylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 111505364
1-(2-hydroxy-4-methylpentyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 110910267
1-(2-hydroxy-3,3-dimethylbutyl)-3-[2-(4-methylpiperidin-1-yl)propyl]urea
CID 111338291

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 95932504) is 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is CC1CCN([C@@H](C)CNC(=O)N[C@@H](C)c2cnn(C)c2)CC1.
What is the InChIKey of 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is IHAIYAIZLCPTME-KBPBESRZSA-N. The full InChI is InChI=1S/C16H29N5O/c1-12-5-7-21(8-6-12)13(2)9-17-16(22)19-14(3)15-10-18-20(4)11-15/h10-14H,5-9H2,1-4H3,(H2,17,19,22)/t13-,14-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 307.44 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 95932504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).