N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide

C19H17Cl2N3O3 — CID 56514869

IUPACN-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O3/c20-14-7-5-12(11-15(14)21)6-8-18(26)24-16-4-2-1-3-13(16)19(27)23-10-9-17(22)25/h1-8,11H,9-10H2,(H2,22,25)(H,23,27)(H,24,26)/b8-6+
InChIKeyGJTFMLZPQZQCHH-SOFGYWHQSA-N
MW406.27 g/mol
LogP3.25
Rot. Bonds7

About N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide

N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 56514869) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide
PubChem CID56514869
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC NameN-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O3/c20-14-7-5-12(11-15(14)21)6-8-18(26)24-16-4-2-1-3-13(16)19(27)23-10-9-17(22)25/h1-8,11H,9-10H2,(H2,22,25)(H,23,27)(H,24,26)/b8-6+
InChIKeyGJTFMLZPQZQCHH-SOFGYWHQSA-N
XLogP3.25
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide
CID 56572105
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 56516538
N-(3-amino-3-oxopropyl)-2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 97464350
(E)-3-(3,4-dichlorophenyl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368313
N-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-hydroxybenzamide
CID 71556430
(E)-N-(2-chloro-3-pyridinyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 6183154
N-(2-chloro-3-pyridinyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4676638
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-4-chloro-3-methylsulfonylbenzamide
CID 56516786
2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 34747616
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 40715780
(E)-3-(3,4-dichlorophenyl)-N-[2-(2-methoxyethoxy)-3-pyridinyl]prop-2-enamide
CID 56500151

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide (CID 56514869) is N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide is NC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is GJTFMLZPQZQCHH-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-14-7-5-12(11-15(14)21)6-8-18(26)24-16-4-2-1-3-13(16)19(27)23-10-9-17(22)25/h1-8,11H,9-10H2,(H2,22,25)(H,23,27)(H,24,26)/b8-6+.
What are the key properties of N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide?
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 406.27 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 56514869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).