N-(2-butan-2-ylphenyl)adamantane-1-carboxamide

C21H29NO — CID 4795537

IUPACN-(2-butan-2-ylphenyl)adamantane-1-carboxamide
SMILESCCC(C)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO/c1-3-14(2)18-6-4-5-7-19(18)22-20(23)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3,(H,22,23)
InChIKeyISZOLTNDVIBRQR-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.36
Rot. Bonds4

About N-(2-butan-2-ylphenyl)adamantane-1-carboxamide

N-(2-butan-2-ylphenyl)adamantane-1-carboxamide (PubChem CID 4795537) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-(2-butan-2-ylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-butan-2-ylphenyl)adamantane-1-carboxamide
PubChem CID4795537
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-(2-butan-2-ylphenyl)adamantane-1-carboxamide
SMILESCCC(C)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29NO/c1-3-14(2)18-6-4-5-7-19(18)22-20(23)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3,(H,22,23)
InChIKeyISZOLTNDVIBRQR-UHFFFAOYSA-N
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-(2-butan-2-ylphenyl)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-[2-[(2R)-butan-2-yl]phenyl]acetamide
CID 959734
N'-[2-(2-butan-2-ylphenoxy)acetyl]adamantane-1-carbohydrazide
CID 42931140
N-[2-[(2S)-butan-2-yl]phenyl]cyclopropanecarboxamide
CID 9497565
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
N-[2-[(2-cyanoacetyl)amino]phenyl]adamantane-1-carboxamide
CID 108922974
N-[1-(adamantane-1-carbonylamino)naphthalen-2-yl]adamantane-1-carboxamide
CID 171577010
3-(2-butan-2-ylphenyl)-1,1-dimethylurea
CID 2974418
N-[2-[(2R)-butan-2-yl]phenyl]benzamide
CID 849169
N-(9,10-dioxoanthracen-1-yl)adamantane-1-carboxamide
CID 4034251
2-(1-adamantyl)-N-(2-propan-2-ylphenyl)acetamide
CID 3951233
N-(2-butan-2-ylphenyl)prop-2-enamide
CID 60778016
N-(2-butan-2-ylphenyl)-3-chloro-2-methylpropanamide
CID 55110758

Frequently Asked Questions

What is the IUPAC name of N-(2-butan-2-ylphenyl)adamantane-1-carboxamide?
The IUPAC name of N-(2-butan-2-ylphenyl)adamantane-1-carboxamide (CID 4795537) is N-(2-butan-2-ylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for N-(2-butan-2-ylphenyl)adamantane-1-carboxamide?
The canonical SMILES for N-(2-butan-2-ylphenyl)adamantane-1-carboxamide is CCC(C)c1ccccc1NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(2-butan-2-ylphenyl)adamantane-1-carboxamide?
The InChIKey is ISZOLTNDVIBRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-3-14(2)18-6-4-5-7-19(18)22-20(23)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,14-17H,3,8-13H2,1-2H3,(H,22,23).
What are the key properties of N-(2-butan-2-ylphenyl)adamantane-1-carboxamide?
N-(2-butan-2-ylphenyl)adamantane-1-carboxamide has a molecular weight of 311.47 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 4795537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).