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

C34H40ClNO — CID 3922218

IUPACN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN(Cc3ccc(Cl)cc3)C(=O)c3ccccc3)CCCC21C
InChIInChI=1S/C34H40ClNO/c1-24(2)27-13-17-30-28(21-27)14-18-31-33(3,19-8-20-34(30,31)4)23-36(22-25-11-15-29(35)16-12-25)32(37)26-9-6-5-7-10-26/h5-7,9-13,15-17,21,24,31H,8,14,18-20,22-23H2,1-4H3
InChIKeyCXXDOZFJMYHLHO-UHFFFAOYSA-N
MW514.15 g/mol
LogP8.82
Rot. Bonds6

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

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide (PubChem CID 3922218) has the molecular formula C34H40ClNO and a molecular weight of 514.15 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide.

Molecular Properties

Compound NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide
PubChem CID3922218
Molecular FormulaC34H40ClNO
Molecular Weight514.15 g/mol
Exact Mass513.28
IUPAC NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(CN(Cc3ccc(Cl)cc3)C(=O)c3ccccc3)CCCC21C
InChIInChI=1S/C34H40ClNO/c1-24(2)27-13-17-30-28(21-27)14-18-31-33(3,19-8-20-34(30,31)4)23-36(22-25-11-15-29(35)16-12-25)32(37)26-9-6-5-7-10-26/h5-7,9-13,15-17,21,24,31H,8,14,18-20,22-23H2,1-4H3
InChIKeyCXXDOZFJMYHLHO-UHFFFAOYSA-N
XLogP8.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.15
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 42702315
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-fluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 42702317
N-[[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]benzamide
CID 57345172
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl benzoate
CID 45112465
1-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-chlorophenyl)urea
CID 3676352
4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxo-3-phenylpropyl)amino]butan-2-one;hydrochloride
CID 138394067
(1S,4aS,10aR)-N-benzyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 54006345
(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
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
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
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
(1R,4aS,10aR)-1-(isocyanatomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 102389447

Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide?
The IUPAC name of 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) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide.
What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide?
The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide is CC(C)c1ccc2c(c1)CCC1C(C)(CN(Cc3ccc(Cl)cc3)C(=O)c3ccccc3)CCCC21C.
What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide?
The InChIKey is CXXDOZFJMYHLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClNO/c1-24(2)27-13-17-30-28(21-27)14-18-31-33(3,19-8-20-34(30,31)4)23-36(22-25-11-15-29(35)16-12-25)32(37)26-9-6-5-7-10-26/h5-7,9-13,15-17,21,24,31H,8,14,18-20,22-23H2,1-4H3.
What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide?
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide has a molecular weight of 514.15 g/mol, XLogP of 8.82, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-N-[(4-chlorophenyl)methyl]benzamide is sourced from PubChem (CID 3922218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).