N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide

C22H29ClN2O2 — CID 9398365

IUPACN-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29ClN2O2/c1-14-4-5-18(23)10-19(14)25-20(26)3-2-6-24-21(27)22-11-15-7-16(12-22)9-17(8-15)13-22/h4-5,10,15-17H,2-3,6-9,11-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyDZPVFBMSBWTHGW-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.70
Rot. Bonds6

About N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide

N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide (PubChem CID 9398365) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
PubChem CID9398365
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC NameN-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29ClN2O2/c1-14-4-5-18(23)10-19(14)25-20(26)3-2-6-24-21(27)22-11-15-7-16(12-22)9-17(8-15)13-22/h4-5,10,15-17H,2-3,6-9,11-13H2,1H3,(H,24,27)(H,25,26)
InChIKeyDZPVFBMSBWTHGW-UHFFFAOYSA-N
XLogP4.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529
N-(5-chloro-2-methylphenyl)-4-(methylamino)butanamide
CID 60841323
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8528825
N-[4-(3-ethylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9397326
N-[4-(4-fluoro-3-nitroanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9404952
N-[4-[2-(2-methylphenyl)ethylamino]-4-oxobutyl]adamantane-1-carboxamide
CID 18190949
N-(5-chloro-2-methylphenyl)decanamide
CID 5144260
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
N-[3-(2-methyl-4-pyrrolidin-1-ylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 42038913
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]pentanamide
CID 112997994

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide (CID 9398365) is N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide is Cc1ccc(Cl)cc1NC(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide?
The InChIKey is DZPVFBMSBWTHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c1-14-4-5-18(23)10-19(14)25-20(26)3-2-6-24-21(27)22-11-15-7-16(12-22)9-17(8-15)13-22/h4-5,10,15-17H,2-3,6-9,11-13H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide?
N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide has a molecular weight of 388.94 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chloro-2-methylanilino)-4-oxobutyl]adamantane-1-carboxamide is sourced from PubChem (CID 9398365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).