N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

C24H33FN2O4 — CID 86950290

IUPACN-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCOc1cc(F)c(C(C)NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C24H33FN2O4/c1-14(18-9-20(30-2)21(31-3)10-19(18)25)27-22(28)4-5-26-23(29)24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,14-17H,4-8,11-13H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyYDOWMKVEYBANEB-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.74
Rot. Bonds8

About N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide

N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (PubChem CID 86950290) has the molecular formula C24H33FN2O4 and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
PubChem CID86950290
Molecular FormulaC24H33FN2O4
Molecular Weight432.54 g/mol
Exact Mass432.24
IUPAC NameN-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
SMILESCOc1cc(F)c(C(C)NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C24H33FN2O4/c1-14(18-9-20(30-2)21(31-3)10-19(18)25)27-22(28)4-5-26-23(29)24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,14-17H,4-8,11-13H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyYDOWMKVEYBANEB-UHFFFAOYSA-N
XLogP3.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]amino]-3-oxopropyl]adamantane-1-carboxamide
CID 9263320
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51292727
4-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]butanamide
CID 119324659
N-[3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51114201
N-[3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]propyl]adamantane-1-carboxamide
CID 9483406
N-[3-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 30870609
N-[3-oxo-3-[1-[3-(trifluoromethyl)phenyl]ethylamino]propyl]adamantane-1-carboxamide
CID 16557098
N-[3-(tert-butylamino)-3-oxopropyl]adamantane-1-carboxamide
CID 51175569
N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-pyrrolidin-2-ylacetamide
CID 119785383
1-amino-N-[1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 119324647
N-[3-[2-[2-(4-methoxyphenyl)acetyl]hydrazinyl]-3-oxopropyl]adamantane-1-carboxamide
CID 31835828
N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide (CID 86950290) is N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is COc1cc(F)c(C(C)NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
The InChIKey is YDOWMKVEYBANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O4/c1-14(18-9-20(30-2)21(31-3)10-19(18)25)27-22(28)4-5-26-23(29)24-11-15-6-16(12-24)8-17(7-15)13-24/h9-10,14-17H,4-8,11-13H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide?
N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide is sourced from PubChem (CID 86950290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).