1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea

C25H40N2O — CID 2803128

IUPAC1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)NC(C)(C)C)CCCC21C
InChIInChI=1S/C25H40N2O/c1-17(2)18-9-11-20-19(15-18)10-12-21-24(6,13-8-14-25(20,21)7)16-26-22(28)27-23(3,4)5/h9,11,15,17,21H,8,10,12-14,16H2,1-7H3,(H2,26,27,28)
InChIKeySFVUBZKBBOIZLG-UHFFFAOYSA-N
MW384.61 g/mol
LogP5.92
Rot. Bonds3

About 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea

1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea (PubChem CID 2803128) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea
PubChem CID2803128
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)NC(C)(C)C)CCCC21C
InChIInChI=1S/C25H40N2O/c1-17(2)18-9-11-20-19(15-18)10-12-21-24(6,13-8-14-25(20,21)7)16-26-22(28)27-23(3,4)5/h9,11,15,17,21H,8,10,12-14,16H2,1-7H3,(H2,26,27,28)
InChIKeySFVUBZKBBOIZLG-UHFFFAOYSA-N
XLogP5.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea?
The IUPAC name of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea (CID 2803128) is 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea.
What is the SMILES notation for 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea?
The canonical SMILES for 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea is CC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)NC(C)(C)C)CCCC21C.
What is the InChIKey of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea?
The InChIKey is SFVUBZKBBOIZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O/c1-17(2)18-9-11-20-19(15-18)10-12-21-24(6,13-8-14-25(20,21)7)16-26-22(28)27-23(3,4)5/h9,11,15,17,21H,8,10,12-14,16H2,1-7H3,(H2,26,27,28).
What are the key properties of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea?
1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea has a molecular weight of 384.61 g/mol, XLogP of 5.92, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-tert-butylurea is sourced from PubChem (CID 2803128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).