N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

C20H21N3O4 — CID 26253532

IUPACN-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-3-14(2)21-20(25)17-6-4-5-7-18(17)22-19(24)13-10-15-8-11-16(12-9-15)23(26)27/h4-14H,3H2,1-2H3,(H,21,25)(H,22,24)/b13-10+/t14-/m1/s1
InChIKeyINBQPSYKWDPLPC-JWAFFJSPSA-N
MW367.41 g/mol
LogP3.78
Rot. Bonds7

About N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 26253532) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID26253532
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21N3O4/c1-3-14(2)21-20(25)17-6-4-5-7-18(17)22-19(24)13-10-15-8-11-16(12-9-15)23(26)27/h4-14H,3H2,1-2H3,(H,21,25)(H,22,24)/b13-10+/t14-/m1/s1
InChIKeyINBQPSYKWDPLPC-JWAFFJSPSA-N
XLogP3.78
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 34735632
N-[(2S)-butan-2-yl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 26706277
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 26254416
N-butan-2-yl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 43013684
N-(2-methylpropyl)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 37003737
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
N-benzyl-N-methyl-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17312053
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40976161
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
(Z)-N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 20834743
methyl 2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 17187188
N-(2-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 3127031

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 26253532) is N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is CC[C@@H](C)NC(=O)c1ccccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is INBQPSYKWDPLPC-JWAFFJSPSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-3-14(2)21-20(25)17-6-4-5-7-18(17)22-19(24)13-10-15-8-11-16(12-9-15)23(26)27/h4-14H,3H2,1-2H3,(H,21,25)(H,22,24)/b13-10+/t14-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 367.41 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 26253532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).