1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea

C18H33N3O — CID 124737020

IUPAC1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea
SMILESCCN1CCC[C@H](NC(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)C1
InChIInChI=1S/C18H33N3O/c1-2-21-11-5-8-17(13-21)20-18(22)19-16-10-9-14-6-3-4-7-15(14)12-16/h14-17H,2-13H2,1H3,(H2,19,20,22)/t14-,15-,16+,17-/m0/s1
InChIKeyPMIRNAAXHVCTAE-NXOAAHMSSA-N
MW307.48 g/mol
LogP3.13
Rot. Bonds3

About 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea

1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea (PubChem CID 124737020) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea.

Molecular Properties

Compound Name1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea
PubChem CID124737020
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea
SMILESCCN1CCC[C@H](NC(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)C1
InChIInChI=1S/C18H33N3O/c1-2-21-11-5-8-17(13-21)20-18(22)19-16-10-9-14-6-3-4-7-15(14)12-16/h14-17H,2-13H2,1H3,(H2,19,20,22)/t14-,15-,16+,17-/m0/s1
InChIKeyPMIRNAAXHVCTAE-NXOAAHMSSA-N
XLogP3.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea with MolForge

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Related Compounds

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-3-(1-ethylpiperidin-3-yl)urea
CID 75404998
1-cyclopentyl-3-(1-ethylpiperidin-3-yl)urea
CID 115589989
1-cyclopropyl-3-(1-ethylpiperidin-3-yl)urea
CID 115589816
3-[(1-ethylpiperidin-3-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 66030045
1-[[(1-ethylpiperidin-3-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451388
2-bromo-N-(1-ethylpiperidin-3-yl)propanamide
CID 107904785
2-[(1-ethylpiperidin-3-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114425
1-ethyl-3-(1-ethylpiperidin-3-yl)-1-methylurea
CID 115604545
2-bromo-N-(1-ethylpiperidin-3-yl)butanamide
CID 62854187
5-[(1-ethylpiperidin-3-yl)carbamoylamino]-5-oxopentanoic acid
CID 61478336
4-[(1-ethylpiperidin-3-yl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838981
1-[(1-ethylpiperidin-3-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61478315

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea?
The IUPAC name of 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea (CID 124737020) is 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea.
What is the SMILES notation for 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea?
The canonical SMILES for 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea is CCN1CCC[C@H](NC(=O)N[C@@H]2CC[C@@H]3CCCC[C@H]3C2)C1.
What is the InChIKey of 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea?
The InChIKey is PMIRNAAXHVCTAE-NXOAAHMSSA-N. The full InChI is InChI=1S/C18H33N3O/c1-2-21-11-5-8-17(13-21)20-18(22)19-16-10-9-14-6-3-4-7-15(14)12-16/h14-17H,2-13H2,1H3,(H2,19,20,22)/t14-,15-,16+,17-/m0/s1.
What are the key properties of 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea?
1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea has a molecular weight of 307.48 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-[(3S)-1-ethylpiperidin-3-yl]urea is sourced from PubChem (CID 124737020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).