(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea

C20H30N2O2 — CID 177144329

IUPAC(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea
SMILESCC(C)C1=C2C3=CC=C(CNC(N)=O)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C20H30N2O2/c1-12(2)14-6-8-20(3)9-7-15-16(18(14)20)5-4-13(10-17(15)23)11-22-19(21)24/h4-5,12,15,17,23H,6-11H2,1-3H3,(H3,21,22,24)
InChIKeyXWQTXMGCYHBVGN-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.43
Rot. Bonds3

About (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea

(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea (PubChem CID 177144329) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea.

Molecular Properties

Compound Name(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea
PubChem CID177144329
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea
SMILESCC(C)C1=C2C3=CC=C(CNC(N)=O)CC(O)C3CCC2(C)CC1
InChIInChI=1S/C20H30N2O2/c1-12(2)14-6-8-20(3)9-7-15-16(18(14)20)5-4-13(10-17(15)23)11-22-19(21)24/h4-5,12,15,17,23H,6-11H2,1-3H3,(H3,21,22,24)
InChIKeyXWQTXMGCYHBVGN-UHFFFAOYSA-N
XLogP3.43
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]propanamide
CID 177144148
8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144168
(3aS,5aR,6S)-8-[(2-hydroxyethylamino)methyl]-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144198
N-[[(3aS,5aR,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl]methyl]cyclobutanecarboxamide
CID 177144273
2-amino-N-[(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methyl]acetamide
CID 177144313

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea?
The IUPAC name of (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea (CID 177144329) is (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea.
What is the SMILES notation for (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea?
The canonical SMILES for (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea is CC(C)C1=C2C3=CC=C(CNC(N)=O)CC(O)C3CCC2(C)CC1.
What is the InChIKey of (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea?
The InChIKey is XWQTXMGCYHBVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-12(2)14-6-8-20(3)9-7-15-16(18(14)20)5-4-13(10-17(15)23)11-22-19(21)24/h4-5,12,15,17,23H,6-11H2,1-3H3,(H3,21,22,24).
What are the key properties of (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea?
(6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea has a molecular weight of 330.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-8-yl)methylurea is sourced from PubChem (CID 177144329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).