N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid

C25H33N3O5 — CID 11957730

IUPACN-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid
SMILESCC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H29N3O.C4H4O4/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18;5-3(6)1-2-4(7)8/h4-10,13,17,19H,11-12,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKPYPLDPMBWPEBO-BTJKTKAUSA-N
MW455.56 g/mol
LogP3.68
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid

N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid (PubChem CID 11957730) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid
PubChem CID11957730
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC NameN-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid
SMILESCC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H29N3O.C4H4O4/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18;5-3(6)1-2-4(7)8/h4-10,13,17,19H,11-12,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKPYPLDPMBWPEBO-BTJKTKAUSA-N
XLogP3.68
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid (CID 11957730) is N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid is CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid?
The InChIKey is KPYPLDPMBWPEBO-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H29N3O.C4H4O4/c1-17(2)25-20-10-7-13-22-21(20)23(3)19-11-14-24(15-12-19)16-18-8-5-4-6-9-18;5-3(6)1-2-4(7)8/h4-10,13,17,19H,11-12,14-16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid?
N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid has a molecular weight of 455.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-N-methyl-3-propan-2-yloxypyridin-2-amine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 11957730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).