N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

C21H23FN4O5 — CID 95246746

IUPACN-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23FN4O5/c1-3-25(13-19(27)23-12-15-7-9-17(22)10-8-15)21(29)14(2)24-20(28)16-5-4-6-18(11-16)26(30)31/h4-11,14H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1
InChIKeyLRGFBUZJTCOZOQ-CQSZACIVSA-N
MW430.44 g/mol
LogP2.02
Rot. Bonds9

About N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 95246746) has the molecular formula C21H23FN4O5 and a molecular weight of 430.44 g/mol. Its IUPAC name is N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID95246746
Molecular FormulaC21H23FN4O5
Molecular Weight430.44 g/mol
Exact Mass430.17
IUPAC NameN-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23FN4O5/c1-3-25(13-19(27)23-12-15-7-9-17(22)10-8-15)21(29)14(2)24-20(28)16-5-4-6-18(11-16)26(30)31/h4-11,14H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1
InChIKeyLRGFBUZJTCOZOQ-CQSZACIVSA-N
XLogP2.02
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
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

N-[(4-fluorophenyl)methyl]-3-nitrobenzamide
CID 737682
N-[1-[butyl(ethyl)amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51166057
N-[1-(dimethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51162924
N-[1-[(5-chlorothiophen-2-yl)methyl-ethylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51177345
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540
(2S)-2-amino-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]propanamide;hydrochloride
CID 119266584
1-[(4-fluorophenyl)methyl]-3-[1-[2-(3-nitrobenzoyl)hydrazinyl]-1-oxopentan-2-yl]urea
CID 55502907
2-amino-N-ethyl-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119291044
N-[1-[ethyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 51087049
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51185313
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide (CID 95246746) is N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is CCN(CC(=O)NCc1ccc(F)cc1)C(=O)[C@@H](C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is LRGFBUZJTCOZOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23FN4O5/c1-3-25(13-19(27)23-12-15-7-9-17(22)10-8-15)21(29)14(2)24-20(28)16-5-4-6-18(11-16)26(30)31/h4-11,14H,3,12-13H2,1-2H3,(H,23,27)(H,24,28)/t14-/m1/s1.
What are the key properties of N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 430.44 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 95246746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).