(Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone

C17H19ClN4O5 — CID 11718163

IUPAC(Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H15ClN4O.C4H4O4/c1-17-4-6-18(7-5-17)13(19)12-15-10-3-2-9(14)8-11(10)16-12;5-3(6)1-2-4(7)8/h2-3,8H,4-7H2,1H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKOTJFAYEELTYCZ-BTJKTKAUSA-N
MW394.82 g/mol
LogP1.32
Rot. Bonds3

About (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone

(Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 11718163) has the molecular formula C17H19ClN4O5 and a molecular weight of 394.82 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID11718163
Molecular FormulaC17H19ClN4O5
Molecular Weight394.82 g/mol
Exact Mass394.10
IUPAC Name(Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H15ClN4O.C4H4O4/c1-17-4-6-18(7-5-17)13(19)12-15-10-3-2-9(14)8-11(10)16-12;5-3(6)1-2-4(7)8/h2-3,8H,4-7H2,1H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKOTJFAYEELTYCZ-BTJKTKAUSA-N
XLogP1.32
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone (CID 11718163) is (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nc3ccc(Cl)cc3[nH]2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KOTJFAYEELTYCZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H15ClN4O.C4H4O4/c1-17-4-6-18(7-5-17)13(19)12-15-10-3-2-9(14)8-11(10)16-12;5-3(6)1-2-4(7)8/h2-3,8H,4-7H2,1H3,(H,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone?
(Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 394.82 g/mol, XLogP of 1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(6-chloro-1H-benzimidazol-2-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11718163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).