(Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine

C18H23N3O4 — CID 14232145

IUPAC(Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine
SMILESCCCCc1cc(N(C)n2cccc2)ccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H19N3.C4H4O4/c1-3-4-7-13-12-14(8-9-15-13)16(2)17-10-5-6-11-17;5-3(6)1-2-4(7)8/h5-6,8-12H,3-4,7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFIXTVBLOPPGWBX-BTJKTKAUSA-N
MW345.40 g/mol
LogP2.84
Rot. Bonds7

About (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine

(Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine (PubChem CID 14232145) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine
PubChem CID14232145
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine
SMILESCCCCc1cc(N(C)n2cccc2)ccn1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C14H19N3.C4H4O4/c1-3-4-7-13-12-14(8-9-15-13)16(2)17-10-5-6-11-17;5-3(6)1-2-4(7)8/h5-6,8-12H,3-4,7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFIXTVBLOPPGWBX-BTJKTKAUSA-N
XLogP2.84
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;2-butyl-1-methylimidazole
CID 174928175
N,N-dimethyl-2-propylpyridin-4-amine
CID 154100065
but-2-enedioic acid;N-ethyl-N-pyridin-4-ylcarbazol-9-amine
CID 67901304
4-[butyl(methyl)amino]pyridine-2-carboxamide
CID 133313214
2-tetradecylpyridine-4-carbonyl chloride
CID 154124340
4-tert-butyl-2-pentylpyridine
CID 129189676
2-[4-(diethylamino)-2-pyridinyl]acetic acid
CID 83883816
N-(4-ethoxyphenyl)-N-methyl-4-pyrrol-1-ylpyridine-2-carboxamide
CID 166207114
(E)-3-[2-(hexanoylamino)-4-pyridinyl]prop-2-enoic acid
CID 102822109
2,6-dibutyl-N,N-dimethylpyridin-4-amine
CID 151473916
N-butyl-4-[butyl(methyl)amino]-N-methylpyridine-2-carboxamide
CID 109217701
4-[benzyl(methyl)amino]-N-butyl-N-methylpyridine-2-carboxamide
CID 109211042

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine?
The IUPAC name of (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine (CID 14232145) is (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine is CCCCc1cc(N(C)n2cccc2)ccn1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine?
The InChIKey is FIXTVBLOPPGWBX-BTJKTKAUSA-N. The full InChI is InChI=1S/C14H19N3.C4H4O4/c1-3-4-7-13-12-14(8-9-15-13)16(2)17-10-5-6-11-17;5-3(6)1-2-4(7)8/h5-6,8-12H,3-4,7H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine?
(Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine has a molecular weight of 345.40 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-butyl-N-methyl-N-pyrrol-1-ylpyridin-4-amine is sourced from PubChem (CID 14232145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).