N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide

C22H30N2O3 — CID 4028517

IUPACN'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O3/c1-27-19-4-2-15(3-5-19)14-23-20(25)6-7-21(26)24-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyZUDDPBJIFXBTHR-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.18
Rot. Bonds7

About N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide

N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide (PubChem CID 4028517) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
PubChem CID4028517
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC NameN'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide
SMILESCOc1ccc(CNC(=O)CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H30N2O3/c1-27-19-4-2-15(3-5-19)14-23-20(25)6-7-21(26)24-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,25)(H,24,26)
InChIKeyZUDDPBJIFXBTHR-UHFFFAOYSA-N
XLogP3.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1-adamantylamino)-2-oxoethyl]sulfanyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 26365297
N-[(4-methoxyphenyl)methyl]-4-oxopentanamide
CID 60636923
N-(1-adamantyl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 29318028
(5R,7R)-3-acetamido-N-[(4-methoxyphenyl)methyl]adamantane-1-carboxamide
CID 98422119
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
1-(1-adamantyl)-3-[(3-methoxyphenyl)methyl]urea
CID 2982025
N'-hydroxy-N-[(4-methoxyphenyl)methyl]heptanediamide
CID 71661021
(4-methoxyphenyl)methyl N-[[4-(1-adamantylamino)-4-oxobutan-2-ylidene]amino]carbamate
CID 2876720
(2R)-N-(1-adamantyl)-2-(4-methoxyphenoxy)propanamide
CID 42063752
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
N-(1-adamantyl)-2-[[amino-(4-methoxyphenyl)methylidene]amino]oxyacetamide
CID 75136185
N-(1-adamantylcarbamoyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770435

Frequently Asked Questions

What is the IUPAC name of N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide?
The IUPAC name of N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide (CID 4028517) is N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide.
What is the SMILES notation for N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide?
The canonical SMILES for N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide is COc1ccc(CNC(=O)CCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide?
The InChIKey is ZUDDPBJIFXBTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-27-19-4-2-15(3-5-19)14-23-20(25)6-7-21(26)24-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,16-18H,6-14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide?
N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide has a molecular weight of 370.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-adamantyl)-N-[(4-methoxyphenyl)methyl]butanediamide is sourced from PubChem (CID 4028517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).