N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide

C20H21N3O4 — CID 17197068

IUPACN-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H21N3O4/c1-2-3-13-21-20(25)16-5-4-6-17(14-16)22-19(24)12-9-15-7-10-18(11-8-15)23(26)27/h4-12,14H,2-3,13H2,1H3,(H,21,25)(H,22,24)/b12-9+
InChIKeyWTJHXTUHOBAQKF-FMIVXFBMSA-N
MW367.41 g/mol
LogP3.78
Rot. Bonds8

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

N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17197068) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17197068
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H21N3O4/c1-2-3-13-21-20(25)16-5-4-6-17(14-16)22-19(24)12-9-15-7-10-18(11-8-15)23(26)27/h4-12,14H,2-3,13H2,1H3,(H,21,25)(H,22,24)/b12-9+
InChIKeyWTJHXTUHOBAQKF-FMIVXFBMSA-N
XLogP3.78
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17197071
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 26162561
3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-2-ylbenzamide
CID 60617200
N-(3-ethoxypropyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 55801583
(E)-N-[3-(methylcarbamoylamino)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 36824512
(E)-N-(3-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 875691
N-ethyl-3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]benzamide
CID 60555743
2-methyl-N-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]propanamide
CID 17189316
N-(4-phenylbutyl)-3-(3-phenylprop-2-enoylamino)benzamide
CID 53245425
N-(5-bromo-2-pyridinyl)-3-[3-(4-nitrophenyl)prop-2-enoylamino]benzamide
CID 76879276
3-[[(E)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]prop-2-enoyl]amino]-N-propylbenzamide
CID 55705899
N-butyl-3-(heptanoylamino)benzamide
CID 54789148

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 17197068) is N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is CCCCNC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is WTJHXTUHOBAQKF-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-2-3-13-21-20(25)16-5-4-6-17(14-16)22-19(24)12-9-15-7-10-18(11-8-15)23(26)27/h4-12,14H,2-3,13H2,1H3,(H,21,25)(H,22,24)/b12-9+.
What are the key properties of N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 367.41 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17197068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).