N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide

C21H28N2O2 — CID 5229641

IUPACN-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O2/c1-13-3-5-18(6-4-13)23-19(24)14(2)22-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyIEMDUKHKXDXDSN-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.65
Rot. Bonds4

About N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 5229641) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
PubChem CID5229641
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESCc1ccc(NC(=O)C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N2O2/c1-13-3-5-18(6-4-13)23-19(24)14(2)22-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyIEMDUKHKXDXDSN-UHFFFAOYSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-1-(4-iodoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 29404544
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888685
N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9260626
(2R)-2-[[2-(1-adamantyl)acetyl]amino]-N-(4-methylphenyl)propanamide
CID 7447577
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9038662
(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
N-[(2S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 30296450
N-[(2R)-1-(methylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7432877
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
N-[1-(4-carbamoylanilino)-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 46522993
(2S)-2-(1-adamantylamino)-N-(4-bromophenyl)propanamide
CID 9358485
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7090487

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 5229641) is N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide is Cc1ccc(NC(=O)C(C)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
The InChIKey is IEMDUKHKXDXDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-13-3-5-18(6-4-13)23-19(24)14(2)22-20(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,14-17H,7-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide?
N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 5229641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).