4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

C14H17ClN4O5 — CID 9224659

IUPAC4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCNC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN4O5/c1-3-16-12(20)7-17-13(21)8(2)18-14(22)9-4-5-10(15)11(6-9)19(23)24/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,17,21)(H,18,22)/t8-/m0/s1
InChIKeyDBZDUILGSFKAAI-QMMMGPOBSA-N
MW356.77 g/mol
LogP0.62
Rot. Bonds7

About 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 9224659) has the molecular formula C14H17ClN4O5 and a molecular weight of 356.77 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID9224659
Molecular FormulaC14H17ClN4O5
Molecular Weight356.77 g/mol
Exact Mass356.09
IUPAC Name4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCNC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H17ClN4O5/c1-3-16-12(20)7-17-13(21)8(2)18-14(22)9-4-5-10(15)11(6-9)19(23)24/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,17,21)(H,18,22)/t8-/m0/s1
InChIKeyDBZDUILGSFKAAI-QMMMGPOBSA-N
XLogP0.62
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-N-[(2S)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]-3-nitrobenzamide
CID 9227826
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
CID 9138292
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
cyanomethyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]propanoate
CID 8883668
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-nitrobenzamide
CID 79248861
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-chloro-3-nitro-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 104855063
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-nitrobenzamide
CID 17326814
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 9224659) is 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is CCNC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is DBZDUILGSFKAAI-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17ClN4O5/c1-3-16-12(20)7-17-13(21)8(2)18-14(22)9-4-5-10(15)11(6-9)19(23)24/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,17,21)(H,18,22)/t8-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 356.77 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9224659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).