1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea

C24H36N2O — CID 53387024

IUPAC1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea
SMILESC=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](NC(=O)NCCc3ccccc3)[C@@H]12
InChIInChI=1S/C24H36N2O/c1-17(2)20-12-15-24(4)14-8-9-18(3)21(24)22(20)26-23(27)25-16-13-19-10-6-5-7-11-19/h5-7,10-11,17,20-22H,3,8-9,12-16H2,1-2,4H3,(H2,25,26,27)/t20-,21+,22-,24+/m0/s1
InChIKeyYPAHERAMILUYQP-HYVLGVRCSA-N
MW368.57 g/mol
LogP5.33
Rot. Bonds5

About 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea

1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea (PubChem CID 53387024) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea
PubChem CID53387024
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Name1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea
SMILESC=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](NC(=O)NCCc3ccccc3)[C@@H]12
InChIInChI=1S/C24H36N2O/c1-17(2)20-12-15-24(4)14-8-9-18(3)21(24)22(20)26-23(27)25-16-13-19-10-6-5-7-11-19/h5-7,10-11,17,20-22H,3,8-9,12-16H2,1-2,4H3,(H2,25,26,27)/t20-,21+,22-,24+/m0/s1
InChIKeyYPAHERAMILUYQP-HYVLGVRCSA-N
XLogP5.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea (CID 53387024) is 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea is C=C1CCC[C@]2(C)CC[C@@H](C(C)C)[C@H](NC(=O)NCCc3ccccc3)[C@@H]12.
What is the InChIKey of 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea?
The InChIKey is YPAHERAMILUYQP-HYVLGVRCSA-N. The full InChI is InChI=1S/C24H36N2O/c1-17(2)20-12-15-24(4)14-8-9-18(3)21(24)22(20)26-23(27)25-16-13-19-10-6-5-7-11-19/h5-7,10-11,17,20-22H,3,8-9,12-16H2,1-2,4H3,(H2,25,26,27)/t20-,21+,22-,24+/m0/s1.
What are the key properties of 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea?
1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea has a molecular weight of 368.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 53387024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).