N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide

C21H21ClN2O4 — CID 98932077

IUPACN-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C21H21ClN2O4/c1-21(2,3)24-20(26)14-6-4-5-7-16(14)23-18(25)9-8-13-10-15(22)19-17(11-13)27-12-28-19/h4-11H,12H2,1-3H3,(H,23,25)(H,24,26)/b9-8+
InChIKeyYDQWKAIKVGRIIP-CMDGGOBGSA-N
MW400.86 g/mol
LogP4.25
Rot. Bonds4

About N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide

N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide (PubChem CID 98932077) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
PubChem CID98932077
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C21H21ClN2O4/c1-21(2,3)24-20(26)14-6-4-5-7-16(14)23-18(25)9-8-13-10-15(22)19-17(11-13)27-12-28-19/h4-11H,12H2,1-3H3,(H,23,25)(H,24,26)/b9-8+
InChIKeyYDQWKAIKVGRIIP-CMDGGOBGSA-N
XLogP4.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
N-tert-butyl-2-(3-phenylprop-2-enoylamino)benzamide
CID 5153514
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 30454737
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 30450464
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
methyl 2-[[2-[4-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoylamino]phenyl]acetyl]amino]acetate
CID 55781466
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide (CID 98932077) is N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide is CC(C)(C)NC(=O)c1ccccc1NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide?
The InChIKey is YDQWKAIKVGRIIP-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-21(2,3)24-20(26)14-6-4-5-7-16(14)23-18(25)9-8-13-10-15(22)19-17(11-13)27-12-28-19/h4-11H,12H2,1-3H3,(H,23,25)(H,24,26)/b9-8+.
What are the key properties of N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide?
N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide has a molecular weight of 400.86 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 98932077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).