N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide

C22H31NO3 — CID 22077265

IUPACN-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2c(c1)C1(CCNC(=O)C3CCC3)CCCCC1(O)CC2
InChIInChI=1S/C22H31NO3/c1-26-18-8-7-16-9-12-22(25)11-3-2-10-21(22,19(16)15-18)13-14-23-20(24)17-5-4-6-17/h7-8,15,17,25H,2-6,9-14H2,1H3,(H,23,24)
InChIKeyJTOAQFJCTYUVMZ-UHFFFAOYSA-N
MW357.49 g/mol
LogP3.49
Rot. Bonds5

About N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide

N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide (PubChem CID 22077265) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide
PubChem CID22077265
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide
SMILESCOc1ccc2c(c1)C1(CCNC(=O)C3CCC3)CCCCC1(O)CC2
InChIInChI=1S/C22H31NO3/c1-26-18-8-7-16-9-12-22(25)11-3-2-10-21(22,19(16)15-18)13-14-23-20(24)17-5-4-6-17/h7-8,15,17,25H,2-6,9-14H2,1H3,(H,23,24)
InChIKeyJTOAQFJCTYUVMZ-UHFFFAOYSA-N
XLogP3.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4bS,8aR)-4b-[2-(dimethylamino)ethyl]-3-methoxy-5,6,7,8,9,10-hexahydrophenanthren-8a-ol
CID 57247370
N-[2-[(4aS,10aR)-10a-hydroxy-6-phenylmethoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl]ethyl]propanamide
CID 57267021
N-[2-[(1S,9R,13S)-10-(cyclopropylmethyl)-4-methoxyspiro[10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,2'-oxane]-1-yl]ethyl]cyclopropanecarboxamide
CID 126497333
N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635
N-[(2',7'-dimethoxyspiro[cyclopropane-2,9'-fluorene]-1-yl)methyl]cyclopropanecarboxamide
CID 15461744
2-(7-methoxyspiro[3,4-dihydro-2H-naphthalene-1,1'-cyclopentane]-2-yl)acetic acid
CID 115057293
N-[2-(3-methoxyphenyl)ethyl]cyclohexanecarboxamide
CID 47041879
(4bS,8aR)-4b-[2-(ethylamino)ethyl]-5,6,7,8,9,10-hexahydrophenanthrene-3,8a-diol;hydrochloride
CID 67689250
N-[2-[(1S,3S)-7-methoxy-3-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl]cyclobutanecarboxamide
CID 102013000
methyl 7-methoxy-1-[2-(methylamino)ethyl]-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 70953559
N-[2-(cyclopentanecarbonylamino)ethyl]-3-methoxybenzamide
CID 134039540
1-cyclopentyl-6-methoxy-2,3-dihydroinden-1-ol
CID 79374780

Frequently Asked Questions

What is the IUPAC name of N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide (CID 22077265) is N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide is COc1ccc2c(c1)C1(CCNC(=O)C3CCC3)CCCCC1(O)CC2.
What is the InChIKey of N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide?
The InChIKey is JTOAQFJCTYUVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-26-18-8-7-16-9-12-22(25)11-3-2-10-21(22,19(16)15-18)13-14-23-20(24)17-5-4-6-17/h7-8,15,17,25H,2-6,9-14H2,1H3,(H,23,24).
What are the key properties of N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide?
N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide has a molecular weight of 357.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(10a-hydroxy-6-methoxy-1,2,3,4,9,10-hexahydrophenanthren-4a-yl)ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 22077265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).