N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide

C22H27N3O2 — CID 9260626

IUPACN-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C22H27N3O2/c1-14(20(26)25-19-4-2-15(3-5-19)6-7-23)24-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,14,16-18H,6,8-13H2,1H3,(H,24,27)(H,25,26)/t14-,16?,17?,18?,22?/m0/s1
InChIKeyFOSZOLCVSQTBKP-DFLMZXFUSA-N
MW365.48 g/mol
LogP3.41
Rot. Bonds5

About N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide

N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide (PubChem CID 9260626) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
PubChem CID9260626
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C22H27N3O2/c1-14(20(26)25-19-4-2-15(3-5-19)6-7-23)24-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,14,16-18H,6,8-13H2,1H3,(H,24,27)(H,25,26)/t14-,16?,17?,18?,22?/m0/s1
InChIKeyFOSZOLCVSQTBKP-DFLMZXFUSA-N
XLogP3.41
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-methylanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 5229641
N-[(2R)-1-(4-iodoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 29404544
2-acetamido-N-[4-(cyanomethyl)phenyl]propanamide
CID 134052820
N-[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9038662
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
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888685
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-(1-cyanopropan-2-yl)adamantane-1-carboxamide
CID 55032517
N-[(2R)-1-hydrazinyl-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 7090487
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide (CID 9260626) is N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
The InChIKey is FOSZOLCVSQTBKP-DFLMZXFUSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-14(20(26)25-19-4-2-15(3-5-19)6-7-23)24-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,14,16-18H,6,8-13H2,1H3,(H,24,27)(H,25,26)/t14-,16?,17?,18?,22?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide?
N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 9260626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).