1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea

C16H31N3O2 — CID 164638769

IUPAC1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCC[C@H](CO)C1)NCC1CCCCC1
InChIInChI=1S/C16H31N3O2/c20-13-15-7-4-9-19(12-15)10-8-17-16(21)18-11-14-5-2-1-3-6-14/h14-15,20H,1-13H2,(H2,17,18,21)/t15-/m0/s1
InChIKeyYLGQQISYRFFXSJ-HNNXBMFYSA-N
MW297.44 g/mol
LogP1.57
Rot. Bonds6

About 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea

1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea (PubChem CID 164638769) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
PubChem CID164638769
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
SMILESO=C(NCCN1CCC[C@H](CO)C1)NCC1CCCCC1
InChIInChI=1S/C16H31N3O2/c20-13-15-7-4-9-19(12-15)10-8-17-16(21)18-11-14-5-2-1-3-6-14/h14-15,20H,1-13H2,(H2,17,18,21)/t15-/m0/s1
InChIKeyYLGQQISYRFFXSJ-HNNXBMFYSA-N
XLogP1.57
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxycyclohexyl)methyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]urea
CID 111504652
1-(azetidin-3-ylmethyl)-3-(2-piperidin-1-ylethyl)urea
CID 117235872
1-(2-piperidin-1-ylethyl)-3-(piperidin-3-ylmethyl)urea
CID 117235876
1-(cyclobutylmethyl)-3-(cyclohexylmethyl)urea
CID 155200065
1-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[3-(piperidin-1-ylmethyl)phenyl]urea
CID 125159394
1-(2,3-difluorophenyl)-3-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 118761885
N-[2-[3-(cyclohexylmethylamino)piperidin-1-yl]ethyl]acetamide
CID 83998962
1-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 125174751
methyl 3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163717
methyl 3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethylcarbamoylamino]-4-methoxybenzoate
CID 125163719
2-(1-adamantylsulfanyl)-N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]acetamide
CID 131919200
N-[2-[3-(hydroxymethyl)piperidin-1-yl]ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 74239780

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The IUPAC name of 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea (CID 164638769) is 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea is O=C(NCCN1CCC[C@H](CO)C1)NCC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
The InChIKey is YLGQQISYRFFXSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H31N3O2/c20-13-15-7-4-9-19(12-15)10-8-17-16(21)18-11-14-5-2-1-3-6-14/h14-15,20H,1-13H2,(H2,17,18,21)/t15-/m0/s1.
What are the key properties of 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea?
1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea has a molecular weight of 297.44 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]ethyl]urea is sourced from PubChem (CID 164638769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).