N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide

C28H35NO4 — CID 166194420

IUPACN-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23CC4CC(CC(C(=O)NCC(O)COc5cccc(C)c5)(C4)C2)C3)cc1
InChIInChI=1S/C28H35NO4/c1-19-4-3-5-25(10-19)33-17-23(30)16-29-26(31)28-14-20-11-21(15-28)13-27(12-20,18-28)22-6-8-24(32-2)9-7-22/h3-10,20-21,23,30H,11-18H2,1-2H3,(H,29,31)
InChIKeyBHTUZXRPECIOMM-UHFFFAOYSA-N
MW449.59 g/mol
LogP4.40
Rot. Bonds8

About N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide

N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 166194420) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
PubChem CID166194420
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC NameN-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccc(C23CC4CC(CC(C(=O)NCC(O)COc5cccc(C)c5)(C4)C2)C3)cc1
InChIInChI=1S/C28H35NO4/c1-19-4-3-5-25(10-19)33-17-23(30)16-29-26(31)28-14-20-11-21(15-28)13-27(12-20,18-28)22-6-8-24(32-2)9-7-22/h3-10,20-21,23,30H,11-18H2,1-2H3,(H,29,31)
InChIKeyBHTUZXRPECIOMM-UHFFFAOYSA-N
XLogP4.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyclopropyl-2-oxoethyl)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 127816461
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
(5S,7R)-3-(4-methoxyphenyl)-N-[(2S)-1-methoxypropan-2-yl]adamantane-1-carboxamide
CID 34835207
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxylic acid
CID 98044309
3-(4-methoxyphenyl)-N-piperidin-4-yladamantane-1-carboxamide
CID 130269489
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
N-[2-hydroxy-3-(3-methylphenoxy)propyl]piperidine-4-carboxamide
CID 119304938
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
N-[2-hydroxy-3-(3-methylphenoxy)propyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 110904517
(Z)-3-cyclopropyl-N-[2-hydroxy-3-(3-methylphenoxy)propyl]but-2-enamide
CID 110912798
(5R,7R)-3-(4-methylphenyl)-N-prop-2-enyladamantane-1-carboxamide
CID 98185677

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide (CID 166194420) is N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide is COc1ccc(C23CC4CC(CC(C(=O)NCC(O)COc5cccc(C)c5)(C4)C2)C3)cc1.
What is the InChIKey of N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
The InChIKey is BHTUZXRPECIOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-19-4-3-5-25(10-19)33-17-23(30)16-29-26(31)28-14-20-11-21(15-28)13-27(12-20,18-28)22-6-8-24(32-2)9-7-22/h3-10,20-21,23,30H,11-18H2,1-2H3,(H,29,31).
What are the key properties of N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide?
N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 449.59 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-(4-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 166194420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).