N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide

C26H33NO3 — CID 57267021

IUPACN-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide
SMILESCCC(=O)NCC[C@]12CCCC[C@@]1(O)CCc1ccc(OCc3ccccc3)cc12
InChIInChI=1S/C26H33NO3/c1-2-24(28)27-17-16-25-13-6-7-14-26(25,29)15-12-21-10-11-22(18-23(21)25)30-19-20-8-4-3-5-9-20/h3-5,8-11,18,29H,2,6-7,12-17,19H2,1H3,(H,27,28)/t25-,26+/m0/s1
InChIKeyDKKGLQUKTYHYKZ-IZZNHLLZSA-N
MW407.55 g/mol
LogP4.67
Rot. Bonds7

About N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide

N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide (PubChem CID 57267021) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide
PubChem CID57267021
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC NameN-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide
SMILESCCC(=O)NCC[C@]12CCCC[C@@]1(O)CCc1ccc(OCc3ccccc3)cc12
InChIInChI=1S/C26H33NO3/c1-2-24(28)27-17-16-25-13-6-7-14-26(25,29)15-12-21-10-11-22(18-23(21)25)30-19-20-8-4-3-5-9-20/h3-5,8-11,18,29H,2,6-7,12-17,19H2,1H3,(H,27,28)/t25-,26+/m0/s1
InChIKeyDKKGLQUKTYHYKZ-IZZNHLLZSA-N
XLogP4.67
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-phenylmethoxyphenyl)ethanamine;N-[2-(3-phenylmethoxyphenyl)ethyl]propanamide
CID 159272620
methyl (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
N-[2-(3-phenylmethoxyphenyl)ethyl]pentanamide
CID 11823080
N-[2-methyl-2-(3-phenylmethoxyphenyl)propyl]propanamide
CID 118609735
tert-butyl-[[1-(2-ethoxy-2-oxoethyl)-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl]amino]-oxidosulfanium
CID 174147052
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide?
The IUPAC name of N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide (CID 57267021) is N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide is CCC(=O)NCC[C@]12CCCC[C@@]1(O)CCc1ccc(OCc3ccccc3)cc12.
What is the InChIKey of N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide?
The InChIKey is DKKGLQUKTYHYKZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H33NO3/c1-2-24(28)27-17-16-25-13-6-7-14-26(25,29)15-12-21-10-11-22(18-23(21)25)30-19-20-8-4-3-5-9-20/h3-5,8-11,18,29H,2,6-7,12-17,19H2,1H3,(H,27,28)/t25-,26+/m0/s1.
What are the key properties of N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide?
N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide has a molecular weight of 407.55 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide is sourced from PubChem (CID 57267021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).