but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine

C19H30N2O4S — CID 68574805

IUPACbut-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
SMILESCc1ccsc1CN(CC(C)C)C1CCNCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H26N2S.C4H4O4/c1-12(2)10-17(14-4-7-16-8-5-14)11-15-13(3)6-9-18-15;5-3(6)1-2-4(7)8/h6,9,12,14,16H,4-5,7-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRCRMCGFJSYQIGS-UHFFFAOYSA-N
MW382.53 g/mol
LogP2.98
Rot. Bonds7

About but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine

but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine (PubChem CID 68574805) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
PubChem CID68574805
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Namebut-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
SMILESCc1ccsc1CN(CC(C)C)C1CCNCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H26N2S.C4H4O4/c1-12(2)10-17(14-4-7-16-8-5-14)11-15-13(3)6-9-18-15;5-3(6)1-2-4(7)8/h6,9,12,14,16H,4-5,7-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyRCRMCGFJSYQIGS-UHFFFAOYSA-N
XLogP2.98
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.98
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 but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
The IUPAC name of but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine (CID 68574805) is but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine.
What is the SMILES notation for but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
The canonical SMILES for but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine is Cc1ccsc1CN(CC(C)C)C1CCNCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
The InChIKey is RCRMCGFJSYQIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S.C4H4O4/c1-12(2)10-17(14-4-7-16-8-5-14)11-15-13(3)6-9-18-15;5-3(6)1-2-4(7)8/h6,9,12,14,16H,4-5,7-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine has a molecular weight of 382.53 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 68574805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).