N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide

C23H33N3O2 — CID 17374929

IUPACN-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1cccc(CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C23H33N3O2/c1-28-21-4-2-3-17(12-21)16-25-5-7-26(8-6-25)22(27)24-23-13-18-9-19(14-23)11-20(10-18)15-23/h2-4,12,18-20H,5-11,13-16H2,1H3,(H,24,27)
InChIKeyKREYKMYJZULSSK-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.49
Rot. Bonds4

About N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide

N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 17374929) has the molecular formula C23H33N3O2 and a molecular weight of 383.54 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID17374929
Molecular FormulaC23H33N3O2
Molecular Weight383.54 g/mol
Exact Mass383.26
IUPAC NameN-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1cccc(CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIInChI=1S/C23H33N3O2/c1-28-21-4-2-3-17(12-21)16-25-5-7-26(8-6-25)22(27)24-23-13-18-9-19(14-23)11-20(10-18)15-23/h2-4,12,18-20H,5-11,13-16H2,1H3,(H,24,27)
InChIKeyKREYKMYJZULSSK-UHFFFAOYSA-N
XLogP3.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-adamantyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 19293511
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
methyl 3-[[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]thiophene-2-carboxylate
CID 17087369
4-benzyl-N-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 108900940
1-(1-adamantyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 3250585
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
(1S,2S,3R,4S)-3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98150026
4-[(3-methoxyphenyl)methyl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperazine-1-carboxamide
CID 125447918
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23906308
4-[(3-methoxyphenyl)methyl]-N-[2-[(2R)-oxan-2-yl]ethyl]piperazine-1-carboxamide
CID 126448550

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 17374929) is N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide is COc1cccc(CN2CCN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1.
What is the InChIKey of N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is KREYKMYJZULSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2/c1-28-21-4-2-3-17(12-21)16-25-5-7-26(8-6-25)22(27)24-23-13-18-9-19(14-23)11-20(10-18)15-23/h2-4,12,18-20H,5-11,13-16H2,1H3,(H,24,27).
What are the key properties of N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide?
N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 383.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 17374929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).