benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate

C27H32N2O3 — CID 4664528

IUPACbenzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H32N2O3/c1-18(28-26(31)32-17-19-5-3-2-4-6-19)25(30)29-24-9-7-23(8-10-24)27-14-20-11-21(15-27)13-22(12-20)16-27/h2-10,18,20-22H,11-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyACRWEFRASNBAMA-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.41
Rot. Bonds6

About benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 4664528) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate
PubChem CID4664528
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Namebenzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H32N2O3/c1-18(28-26(31)32-17-19-5-3-2-4-6-19)25(30)29-24-9-7-23(8-10-24)27-14-20-11-21(15-27)13-22(12-20)16-27/h2-10,18,20-22H,11-17H2,1H3,(H,28,31)(H,29,30)
InChIKeyACRWEFRASNBAMA-UHFFFAOYSA-N
XLogP5.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(2S)-1-[4-(1-adamantyl)anilino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 126340018
(2S)-3-[4-(1-adamantyl)anilino]-2-benzyl-3-oxopropanoic acid
CID 142760052
benzyl N-[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 74765224
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-[(6-methoxy-3-pyridinyl)amino]-1-oxopropan-2-yl]carbamate
CID 26245375
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
N-[4-(1-adamantyl)phenyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132947601
benzyl N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 42940881
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate (CID 4664528) is benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is ACRWEFRASNBAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-18(28-26(31)32-17-19-5-3-2-4-6-19)25(30)29-24-9-7-23(8-10-24)27-14-20-11-21(15-27)13-22(12-20)16-27/h2-10,18,20-22H,11-17H2,1H3,(H,28,31)(H,29,30).
What are the key properties of benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-(1-adamantyl)anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 4664528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).