3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide

C28H43N3O — CID 112821786

IUPAC3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)c1
InChIInChI=1S/C28H43N3O/c1-22-7-6-8-24(15-22)31-13-11-30(12-14-31)10-5-4-9-29-25(32)28-18-23-16-26(2,20-28)19-27(3,17-23)21-28/h6-8,15,23H,4-5,9-14,16-21H2,1-3H3,(H,29,32)
InChIKeyBYDDMZNANZRVEK-UHFFFAOYSA-N
MW437.67 g/mol
LogP5.01
Rot. Bonds7

About 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide

3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide (PubChem CID 112821786) has the molecular formula C28H43N3O and a molecular weight of 437.67 g/mol. Its IUPAC name is 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide
PubChem CID112821786
Molecular FormulaC28H43N3O
Molecular Weight437.67 g/mol
Exact Mass437.34
IUPAC Name3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide
SMILESCc1cccc(N2CCN(CCCCNC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)c1
InChIInChI=1S/C28H43N3O/c1-22-7-6-8-24(15-22)31-13-11-30(12-14-31)10-5-4-9-29-25(32)28-18-23-16-26(2,20-28)19-27(3,17-23)21-28/h6-8,15,23H,4-5,9-14,16-21H2,1-3H3,(H,29,32)
InChIKeyBYDDMZNANZRVEK-UHFFFAOYSA-N
XLogP5.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.67
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2,2-dichloro-1-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclopropane-1-carboxamide
CID 38440773
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]cyclobutanecarboxamide
CID 38440971
(3R,5R)-3,5-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]adamantane-1-carboxamide
CID 98331774
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
1-(cyclopropylmethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111868224
4-acetyl-3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-1H-pyrrole-2-carboxamide
CID 34246220
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
2-(4-chlorophenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 38440949
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
2-(4-ethoxyphenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]acetamide
CID 34246704
2-methyl-N-[3-[4-[4-(3-methylphenyl)piperazin-1-yl]butylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 55662153

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide (CID 112821786) is 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide is Cc1cccc(N2CCN(CCCCNC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)c1.
What is the InChIKey of 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide?
The InChIKey is BYDDMZNANZRVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N3O/c1-22-7-6-8-24(15-22)31-13-11-30(12-14-31)10-5-4-9-29-25(32)28-18-23-16-26(2,20-28)19-27(3,17-23)21-28/h6-8,15,23H,4-5,9-14,16-21H2,1-3H3,(H,29,32).
What are the key properties of 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide?
3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide has a molecular weight of 437.67 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide is sourced from PubChem (CID 112821786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).