N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

C23H28N2O4 — CID 8927895

IUPACN-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCOc3ccccc32)C(C)C)cc1
InChIInChI=1S/C23H28N2O4/c1-4-28-17-11-9-16(10-12-17)22(26)25-21(15(2)3)23(27)24-19-13-14-29-20-8-6-5-7-18(19)20/h5-12,15,19,21H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,21+/m1/s1
InChIKeyXZCPSEPTCGYLJD-CTNGQTDRSA-N
MW396.49 g/mol
LogP3.48
Rot. Bonds7

About N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide

N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (PubChem CID 8927895) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
PubChem CID8927895
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCOc3ccccc32)C(C)C)cc1
InChIInChI=1S/C23H28N2O4/c1-4-28-17-11-9-16(10-12-17)22(26)25-21(15(2)3)23(27)24-19-13-14-29-20-8-6-5-7-18(19)20/h5-12,15,19,21H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,21+/m1/s1
InChIKeyXZCPSEPTCGYLJD-CTNGQTDRSA-N
XLogP3.48
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 8927905
N-[1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 55371020
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
N-(3,4-dihydro-2H-chromen-4-yl)-4-(2-methylpropoxy)benzamide
CID 47006594
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
4-butoxy-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46655099
N-[(2S)-1-(3,4-dihydro-2H-chromen-4-ylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55942917
N-[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 8927888
[1-(3,4-dihydro-2H-chromen-4-ylamino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
CID 55569612
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 39096701
N-[(2S)-1-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55943138
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55926259

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The IUPAC name of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide (CID 8927895) is N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)N[C@H](C(=O)N[C@@H]2CCOc3ccccc32)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
The InChIKey is XZCPSEPTCGYLJD-CTNGQTDRSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-4-28-17-11-9-16(10-12-17)22(26)25-21(15(2)3)23(27)24-19-13-14-29-20-8-6-5-7-18(19)20/h5-12,15,19,21H,4,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-,21+/m1/s1.
What are the key properties of N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide?
N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide has a molecular weight of 396.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide is sourced from PubChem (CID 8927895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).