N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide

C23H31NO3 — CID 42576424

IUPACN-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H31NO3/c1-4-7-27-20-6-5-19(11-21(20)26-3)22(25)24(2)15-23-12-16-8-17(13-23)10-18(9-16)14-23/h4-6,11,16-18H,1,7-10,12-15H2,2-3H3
InChIKeyKJMSACKSQDTJNN-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.55
Rot. Bonds7

About N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide

N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide (PubChem CID 42576424) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
PubChem CID42576424
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC NameN-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
SMILESC=CCOc1ccc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C23H31NO3/c1-4-7-27-20-6-5-19(11-21(20)26-3)22(25)24(2)15-23-12-16-8-17(13-23)10-18(9-16)14-23/h4-6,11,16-18H,1,7-10,12-15H2,2-3H3
InChIKeyKJMSACKSQDTJNN-UHFFFAOYSA-N
XLogP4.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 134016517
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-N-methyl-4-prop-2-enoxybenzamide
CID 55579974
4-(3-methoxy-4-prop-2-enoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32504642
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methoxy-4-prop-2-enoxybenzoate
CID 18123440
3-methoxy-N-[2-(methylamino)ethyl]-4-prop-2-enoxybenzamide;hydrochloride
CID 119503473
N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methoxy-4-prop-2-enoxybenzamide
CID 24546507
N-(2-amino-2-oxoethyl)-3,4-dimethoxy-N-methylbenzamide
CID 47210225
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-(3-aminopropyl)-N-benzyl-3-methoxy-4-prop-2-enoxybenzamide;hydrochloride
CID 120648431
3-methoxy-N-(2-methylpiperidin-3-yl)-4-prop-2-enoxybenzamide;hydrochloride
CID 120574220
3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 18160322

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide?
The IUPAC name of N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide (CID 42576424) is N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide?
The canonical SMILES for N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide is C=CCOc1ccc(C(=O)N(C)CC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide?
The InChIKey is KJMSACKSQDTJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-4-7-27-20-6-5-19(11-21(20)26-3)22(25)24(2)15-23-12-16-8-17(13-23)10-18(9-16)14-23/h4-6,11,16-18H,1,7-10,12-15H2,2-3H3.
What are the key properties of N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide?
N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide has a molecular weight of 369.51 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-3-methoxy-N-methyl-4-prop-2-enoxybenzamide is sourced from PubChem (CID 42576424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).