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

C21H24Cl2N4O2 — CID 139335504

IUPACN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
SMILESC=CC(=O)N1CC(N2CCN(C(=O)NC(C)C#Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H24Cl2N4O2/c1-3-20(28)27-13-17(14-27)25-8-10-26(11-9-25)21(29)24-15(2)4-5-16-6-7-18(22)19(23)12-16/h3,6-7,12,15,17H,1,8-11,13-14H2,2H3,(H,24,29)
InChIKeyTWMKSVHKIKKBQF-UHFFFAOYSA-N
MW435.36 g/mol
LogP2.46
Rot. Bonds3

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

N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide (PubChem CID 139335504) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
PubChem CID139335504
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC NameN-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
SMILESC=CC(=O)N1CC(N2CCN(C(=O)NC(C)C#Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C21H24Cl2N4O2/c1-3-20(28)27-13-17(14-27)25-8-10-26(11-9-25)21(29)24-15(2)4-5-16-6-7-18(22)19(23)12-16/h3,6-7,12,15,17H,1,8-11,13-14H2,2H3,(H,24,29)
InChIKeyTWMKSVHKIKKBQF-UHFFFAOYSA-N
XLogP2.46
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-4-fluorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboxamide
CID 139335523
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(prop-2-enoylamino)piperidine-1-carboxamide
CID 139335526
4-[(E)-4-amino-4-oxobut-2-enoyl]-N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]piperazine-1-carboxamide
CID 139335512
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 139335606
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
N-[1-[2-[4-chloro-3-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide
CID 139335439
N-cyano-N'-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-prop-2-enoylpiperazine-1-carboximidamide
CID 139330127
tert-butyl 4-[4-(3-acetamido-4-chlorophenyl)but-3-yn-2-ylcarbamoyl]piperazine-1-carboxylate
CID 139335604
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
(2S)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279230
(2R)-2-(4-chloro-5-ethyl-2-hydroxyanilino)-1-[4-(1-prop-2-enoylazetidin-3-yl)piperazin-1-yl]propan-1-one
CID 86279231

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
The IUPAC name of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide (CID 139335504) is N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide is C=CC(=O)N1CC(N2CCN(C(=O)NC(C)C#Cc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
The InChIKey is TWMKSVHKIKKBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-3-20(28)27-13-17(14-27)25-8-10-26(11-9-25)21(29)24-15(2)4-5-16-6-7-18(22)19(23)12-16/h3,6-7,12,15,17H,1,8-11,13-14H2,2H3,(H,24,29).
What are the key properties of N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide?
N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide has a molecular weight of 435.36 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dichlorophenyl)but-3-yn-2-yl]-4-(1-prop-2-enoylazetidin-3-yl)piperazine-1-carboxamide is sourced from PubChem (CID 139335504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).