1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea

C18H30N4O — CID 95622001

IUPAC1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC[C@H]1CCCN(C(C)(C)CNC(=O)NCc2cccnc2)C1
InChIInChI=1S/C18H30N4O/c1-4-15-8-6-10-22(13-15)18(2,3)14-21-17(23)20-12-16-7-5-9-19-11-16/h5,7,9,11,15H,4,6,8,10,12-14H2,1-3H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyUBJMKBBQPNQEKR-HNNXBMFYSA-N
MW318.46 g/mol
LogP2.78
Rot. Bonds6

About 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea

1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 95622001) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID95622001
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea
SMILESCC[C@H]1CCCN(C(C)(C)CNC(=O)NCc2cccnc2)C1
InChIInChI=1S/C18H30N4O/c1-4-15-8-6-10-22(13-15)18(2,3)14-21-17(23)20-12-16-7-5-9-19-11-16/h5,7,9,11,15H,4,6,8,10,12-14H2,1-3H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyUBJMKBBQPNQEKR-HNNXBMFYSA-N
XLogP2.78
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(4-methylphenyl)urea
CID 95765182
1-(3-cyclopentylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 86992722
2-amino-N-[2-(3-ethylpiperidin-1-yl)-2-methylpropyl]-2-phenylpropanamide
CID 120596832
1-[(2-imidazol-1-yl-3-pyridinyl)methyl]-3-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]urea
CID 154781453
cis-(1R,2S)-N-[2-[(3R)-3-ethylpiperidin-1-yl]-2-methylpropyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95307440
N-[2-(3-ethylpiperidin-1-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 120704469
1-[(1-benzylpiperidin-3-yl)methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)urea
CID 47082340
2-[1-(pyridin-3-ylmethylcarbamoyl)piperidin-3-yl]acetic acid
CID 62691175
1-[3-(methylaminomethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 62691421
4-butyl-N-(pyridin-3-ylmethyl)piperidine-1-carboxamide
CID 23381452
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
N-[2-(pyridin-3-ylmethylcarbamoylamino)ethyl]cyclopentanecarboxamide
CID 60612463

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea (CID 95622001) is 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea is CC[C@H]1CCCN(C(C)(C)CNC(=O)NCc2cccnc2)C1.
What is the InChIKey of 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is UBJMKBBQPNQEKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-4-15-8-6-10-22(13-15)18(2,3)14-21-17(23)20-12-16-7-5-9-19-11-16/h5,7,9,11,15H,4,6,8,10,12-14H2,1-3H3,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea?
1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 318.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-ethylpiperidin-1-yl]-2-methylpropyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 95622001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).