N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide

C19H21Cl2N3O2 — CID 139335526

IUPACN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
SMILESC=CC(=O)NC1CCN(C(=O)NC(C)C#Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H21Cl2N3O2/c1-3-18(25)23-15-8-10-24(11-9-15)19(26)22-13(2)4-5-14-6-7-16(20)17(21)12-14/h3,6-7,12-13,15H,1,8-11H2,2H3,(H,22,26)(H,23,25)
InChIKeyJSWYAGVXQNRFOK-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.21
Rot. Bonds3

About N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide (PubChem CID 139335526) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
PubChem CID139335526
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
SMILESC=CC(=O)NC1CCN(C(=O)NC(C)C#Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H21Cl2N3O2/c1-3-18(25)23-15-8-10-24(11-9-15)19(26)22-13(2)4-5-14-6-7-16(20)17(21)12-14/h3,6-7,12-13,15H,1,8-11H2,2H3,(H,22,26)(H,23,25)
InChIKeyJSWYAGVXQNRFOK-UHFFFAOYSA-N
XLogP3.21
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335504
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
N-[4-(3-chloro-4-fluorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboxamide
CID 139335523
4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139335512
4-(1-cyanocyclopropanecarbonyl)-N-[(2S)-4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139330139
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-5-(ethenylsulfonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 139335460
tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
CID 139335604
4-cyano-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]piperidine-1-carboxamide
CID 95284112
N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
CID 142573040
N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 108558507
4-[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 25478294
4-[[2-(3-chlorophenyl)acetyl]amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822388

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide (CID 139335526) is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide is C=CC(=O)NC1CCN(C(=O)NC(C)C#Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide?
The InChIKey is JSWYAGVXQNRFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-3-18(25)23-15-8-10-24(11-9-15)19(26)22-13(2)4-5-14-6-7-16(20)17(21)12-14/h3,6-7,12-13,15H,1,8-11H2,2H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide?
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide has a molecular weight of 394.30 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide is sourced from PubChem (CID 139335526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).