N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C28H40N4O3 — CID 112826598

IUPACN-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C28H40N4O3/c1-18(2)24(30-27(35)28-14-20-11-21(15-28)13-22(12-20)16-28)26(34)32-9-7-31(8-10-32)17-19-3-5-23(6-4-19)25(29)33/h3-6,18,20-22,24H,7-17H2,1-2H3,(H2,29,33)(H,30,35)
InChIKeyVADJWMLKATXFPL-UHFFFAOYSA-N
MW480.65 g/mol
LogP2.79
Rot. Bonds7

About N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 112826598) has the molecular formula C28H40N4O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID112826598
Molecular FormulaC28H40N4O3
Molecular Weight480.65 g/mol
Exact Mass480.31
IUPAC NameN-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C28H40N4O3/c1-18(2)24(30-27(35)28-14-20-11-21(15-28)13-22(12-20)16-28)26(34)32-9-7-31(8-10-32)17-19-3-5-23(6-4-19)25(29)33/h3-6,18,20-22,24H,7-17H2,1-2H3,(H2,29,33)(H,30,35)
InChIKeyVADJWMLKATXFPL-UHFFFAOYSA-N
XLogP2.79
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255431
N-[(2R)-3-methyl-1-oxo-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butan-2-yl]adamantane-1-carboxamide
CID 9255435
[3-methyl-1-oxo-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]butan-2-yl]urea
CID 51177681
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
N-[1-[4-(3-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112800559
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 39910717
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 119486976
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
[2-(4-bromophenyl)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)-3-methylbutanoate
CID 40896819
1-[1-(4-benzyl-1,4-diazepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-phenylurea
CID 55461022
[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 112764706

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 112826598) is N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)C(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N1CCN(Cc2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is VADJWMLKATXFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O3/c1-18(2)24(30-27(35)28-14-20-11-21(15-28)13-22(12-20)16-28)26(34)32-9-7-31(8-10-32)17-19-3-5-23(6-4-19)25(29)33/h3-6,18,20-22,24H,7-17H2,1-2H3,(H2,29,33)(H,30,35).
What are the key properties of N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 480.65 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 112826598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).