N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide

C23H23Cl3N6O3 — CID 171649610

IUPACN-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide
SMILESN/C(C(=O)NC1CCNCC1)=C(\C=N\C(=O)Nc1ccc(Cl)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H23Cl3N6O3/c24-13-4-6-14(7-5-13)31-23(35)29-12-18(20(27)22(34)30-15-8-10-28-11-9-15)32-21(33)19-16(25)2-1-3-17(19)26/h1-7,12,15,28H,8-11,27H2,(H,30,34)(H,31,35)(H,32,33)/b20-18+,29-12+
InChIKeyVDWSSKUTPNNHJV-ZNEXPUJASA-N
MW537.84 g/mol
LogP3.72
Rot. Bonds6

About N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide

N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide (PubChem CID 171649610) has the molecular formula C23H23Cl3N6O3 and a molecular weight of 537.84 g/mol. Its IUPAC name is N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide.

Molecular Properties

Compound NameN-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide
PubChem CID171649610
Molecular FormulaC23H23Cl3N6O3
Molecular Weight537.84 g/mol
Exact Mass536.09
IUPAC NameN-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide
SMILESN/C(C(=O)NC1CCNCC1)=C(\C=N\C(=O)Nc1ccc(Cl)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C23H23Cl3N6O3/c24-13-4-6-14(7-5-13)31-23(35)29-12-18(20(27)22(34)30-15-8-10-28-11-9-15)32-21(33)19-16(25)2-1-3-17(19)26/h1-7,12,15,28H,8-11,27H2,(H,30,34)(H,31,35)(H,32,33)/b20-18+,29-12+
InChIKeyVDWSSKUTPNNHJV-ZNEXPUJASA-N
XLogP3.72
TPSA137.71 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.84
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-piperidin-4-ylurea;hydrochloride
CID 53255615
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrrole-3-carboxamide
CID 177382788
N-[3-amino-4-[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-1-imino-4-oxobut-2-en-2-yl]-2,6-dichlorobenzamide
CID 157374982
4-[(2,6-dichlorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazol-1-ium-3-carboxamide
CID 143263793
N-[(E)-3-amino-1-imino-4-oxo-4-[[1-[[3-(propanoylamino)phenyl]methyl]piperidin-4-yl]amino]but-2-en-2-yl]-2,6-dichlorobenzamide
CID 153382605
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
2,6-dichloro-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428069
3,5-dichloro-N-[4-(piperidin-4-ylcarbamoyl)phenyl]benzamide
CID 119386610
N-(1-carbamothioylpiperidin-4-yl)-N'-(4-chlorophenyl)oxamide
CID 57397441
N-(4-aminocyclohexyl)-2,6-dichlorobenzamide
CID 62313124
3-chloro-2-fluoro-N-[(3S)-pyrrolidin-3-yl]benzamide
CID 81265233
N-[4-[(4-chlorobenzoyl)amino]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119302107

Frequently Asked Questions

What is the IUPAC name of N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide?
The IUPAC name of N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide (CID 171649610) is N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide.
What is the SMILES notation for N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide?
The canonical SMILES for N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide is N/C(C(=O)NC1CCNCC1)=C(\C=N\C(=O)Nc1ccc(Cl)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide?
The InChIKey is VDWSSKUTPNNHJV-ZNEXPUJASA-N. The full InChI is InChI=1S/C23H23Cl3N6O3/c24-13-4-6-14(7-5-13)31-23(35)29-12-18(20(27)22(34)30-15-8-10-28-11-9-15)32-21(33)19-16(25)2-1-3-17(19)26/h1-7,12,15,28H,8-11,27H2,(H,30,34)(H,31,35)(H,32,33)/b20-18+,29-12+.
What are the key properties of N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide?
N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide has a molecular weight of 537.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1E)-3-amino-1-[(4-chlorophenyl)carbamoylimino]-4-oxo-4-(piperidin-4-ylamino)but-2-en-2-yl]-2,6-dichlorobenzamide is sourced from PubChem (CID 171649610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).