4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid

C24H28ClN3O6 — CID 6420010

IUPAC4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24ClN3O2.C4H4O4/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBCVIWCRZYPHHMQ-BTJKTKAUSA-N
MW489.96 g/mol
LogP3.04
Rot. Bonds7

About 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid

4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid (PubChem CID 6420010) has the molecular formula C24H28ClN3O6 and a molecular weight of 489.96 g/mol. Its IUPAC name is 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid
PubChem CID6420010
Molecular FormulaC24H28ClN3O6
Molecular Weight489.96 g/mol
Exact Mass489.17
IUPAC Name4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H24ClN3O2.C4H4O4/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyBCVIWCRZYPHHMQ-BTJKTKAUSA-N
XLogP3.04
TPSA142.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid?
The IUPAC name of 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid (CID 6420010) is 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid is COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid?
The InChIKey is BCVIWCRZYPHHMQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H24ClN3O2.C4H4O4/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid?
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid has a molecular weight of 489.96 g/mol, XLogP of 3.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6420010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).