benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate

C22H28N2O4 — CID 5025804

IUPACbenzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)C(C)CC)cc1
InChIInChI=1S/C22H28N2O4/c1-4-16(3)20(24-22(26)28-15-17-9-7-6-8-10-17)21(25)23-18-11-13-19(14-12-18)27-5-2/h6-14,16,20H,4-5,15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyCEZZEQRJBWMRBT-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.36
Rot. Bonds9

About benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 5025804) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID5025804
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Namebenzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCOc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)C(C)CC)cc1
InChIInChI=1S/C22H28N2O4/c1-4-16(3)20(24-22(26)28-15-17-9-7-6-8-10-17)21(25)23-18-11-13-19(14-12-18)27-5-2/h6-14,16,20H,4-5,15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyCEZZEQRJBWMRBT-UHFFFAOYSA-N
XLogP4.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S,3S)-1-[4-[2-(ethylamino)-2-oxoethoxy]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 32936476
benzyl N-[(2S,3R)-1-(4-acetamidoanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 2412972
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]carbamate
CID 7611160
benzyl N-[(2S,3S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 30271496
benzyl N-[3-methyl-1-[12-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]dodecylamino]-1-oxopentan-2-yl]carbamate;benzyl N-[3-methyl-1-[7-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]heptylamino]-1-oxopentan-2-yl]carbamate
CID 122444345
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
benzyl N-[(2S)-1-[4-(difluoromethoxy)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 9273395
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-[(1R)-2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]carbamate
CID 2268685
benzyl N-[(2S,3S)-1-(4-fluoro-3-nitroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 9207732
benzyl N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55942821

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate (CID 5025804) is benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate is CCOc1ccc(NC(=O)C(NC(=O)OCc2ccccc2)C(C)CC)cc1.
What is the InChIKey of benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is CEZZEQRJBWMRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-16(3)20(24-22(26)28-15-17-9-7-6-8-10-17)21(25)23-18-11-13-19(14-12-18)27-5-2/h6-14,16,20H,4-5,15H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 384.48 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-ethoxyanilino)-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 5025804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).