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

C27H35ClN2O — CID 3676352

IUPAC1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)Nc3ccc(Cl)cc3)CCCC21C
InChIInChI=1S/C27H35ClN2O/c1-18(2)19-6-12-23-20(16-19)7-13-24-26(3,14-5-15-27(23,24)4)17-29-25(31)30-22-10-8-21(28)9-11-22/h6,8-12,16,18,24H,5,7,13-15,17H2,1-4H3,(H2,29,30,31)
InChIKeyBBKLOKKZPCGLMA-UHFFFAOYSA-N
MW439.04 g/mol
LogP7.30
Rot. Bonds4

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

1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea (PubChem CID 3676352) has the molecular formula C27H35ClN2O and a molecular weight of 439.04 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-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea
PubChem CID3676352
Molecular FormulaC27H35ClN2O
Molecular Weight439.04 g/mol
Exact Mass438.24
IUPAC Name1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)Nc3ccc(Cl)cc3)CCCC21C
InChIInChI=1S/C27H35ClN2O/c1-18(2)19-6-12-23-20(16-19)7-13-24-26(3,14-5-15-27(23,24)4)17-29-25(31)30-22-10-8-21(28)9-11-22/h6,8-12,16,18,24H,5,7,13-15,17H2,1-4H3,(H2,29,30,31)
InChIKeyBBKLOKKZPCGLMA-UHFFFAOYSA-N
XLogP7.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.04
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
(Z)-4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]-4-oxobut-2-enoic acid
CID 127048206
1-[[(1R,4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 40911109
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-(dimethylamino)prop-2-enamide
CID 168876327
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
CID 53400170
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-4-cyanobenzamide
CID 122190115
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide
CID 3922218
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 122190107
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-methylimidazole-4-carboxamide
CID 155560930
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(2-aminoethyl)-1,3-oxazole-4-carboxamide
CID 3847954

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-(4-chlorophenyl)urea?
The IUPAC name of 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea (CID 3676352) is 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea.
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-(4-chlorophenyl)urea?
The canonical SMILES for 1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea is CC(C)c1ccc2c(c1)CCC1C(C)(CNC(=O)Nc3ccc(Cl)cc3)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-(4-chlorophenyl)urea?
The InChIKey is BBKLOKKZPCGLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O/c1-18(2)19-6-12-23-20(16-19)7-13-24-26(3,14-5-15-27(23,24)4)17-29-25(31)30-22-10-8-21(28)9-11-22/h6,8-12,16,18,24H,5,7,13-15,17H2,1-4H3,(H2,29,30,31).
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-(4-chlorophenyl)urea?
1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea has a molecular weight of 439.04 g/mol, XLogP of 7.30, 4 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-(4-chlorophenyl)urea is sourced from PubChem (CID 3676352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).