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

C19H30N2O4S — CID 11234429

IUPAC(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
SMILESCc1ccsc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=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)/b;2-1+
InChIKeyRCRMCGFJSYQIGS-WLHGVMLRSA-N
MW382.53 g/mol
LogP2.98
Rot. Bonds7

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

(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine (PubChem CID 11234429) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
PubChem CID11234429
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
SMILESCc1ccsc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=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)/b;2-1+
InChIKeyRCRMCGFJSYQIGS-WLHGVMLRSA-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'}

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

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Related Compounds

(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(2-methylsulfanylphenyl)methyl]piperidin-4-amine
CID 44411396
Ethylamine, 2-(1-piperidino)-2-(2-thenyl)-, maleate
CID 6434759
3-[2-[[Propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76917987
3-[5-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073255
3-[2-[[3-(Trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073257
3-[5-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073258
3-[2-[[4-(Trifluoromethyl)piperidin-1-yl]methyl]thiophen-3-yl]prop-2-enoic acid
CID 77073273
but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 68574805
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 68574999
but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 68575002
N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid
CID 68575060
N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;but-2-enedioic acid
CID 68575062

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine (CID 11234429) is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
The canonical SMILES for (E)-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=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
The InChIKey is RCRMCGFJSYQIGS-WLHGVMLRSA-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)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine?
(E)-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 (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine is sourced from PubChem (CID 11234429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).