aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane

C34H62FN5O — CID 143280482

IUPACaminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane
SMILESC=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)C(C)C=C)CC2CC)CC1.CC.NCO
InChIInChI=1S/C31H51FN4.C2H6.CH5NO/c1-8-24(5)19-31(32)27(10-3)22-34-14-12-30(13-15-34)36-17-16-35(23-29(36)11-4)21-25(6)18-28(20-33)26(7)9-2;1-2;2-1-3/h8-9,18-20,26,29-30H,1-2,10-17,21-23,33H2,3-7H3;1-2H3;3H,1-2H2/b24-19-,25-18-,28-20+,31-27-;;
InChIKeyNBIBFDVEUUIYDE-QEURUYQYSA-N
MW575.90 g/mol
LogP6.14
Rot. Bonds12

About aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane

aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane (PubChem CID 143280482) has the molecular formula C34H62FN5O and a molecular weight of 575.90 g/mol. Its IUPAC name is aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane.

Molecular Properties

Compound Nameaminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane
PubChem CID143280482
Molecular FormulaC34H62FN5O
Molecular Weight575.90 g/mol
Exact Mass575.49
IUPAC Nameaminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane
SMILESC=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)C(C)C=C)CC2CC)CC1.CC.NCO
InChIInChI=1S/C31H51FN4.C2H6.CH5NO/c1-8-24(5)19-31(32)27(10-3)22-34-14-12-30(13-15-34)36-17-16-35(23-29(36)11-4)21-25(6)18-28(20-33)26(7)9-2;1-2;2-1-3/h8-9,18-20,26,29-30H,1-2,10-17,21-23,33H2,3-7H3;1-2H3;3H,1-2H2/b24-19-,25-18-,28-20+,31-27-;;
InChIKeyNBIBFDVEUUIYDE-QEURUYQYSA-N
XLogP6.14
TPSA81.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.90
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane with MolForge

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Launch Full Analysis

Related Compounds

(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine
CID 143280483

Frequently Asked Questions

What is the IUPAC name of aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane?
The IUPAC name of aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane (CID 143280482) is aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane.
What is the SMILES notation for aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane?
The canonical SMILES for aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane is C=C/C(C)=C\C(F)=C(/CC)CN1CCC(N2CCN(C/C(C)=C\C(=C/N)C(C)C=C)CC2CC)CC1.CC.NCO.
What is the InChIKey of aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane?
The InChIKey is NBIBFDVEUUIYDE-QEURUYQYSA-N. The full InChI is InChI=1S/C31H51FN4.C2H6.CH5NO/c1-8-24(5)19-31(32)27(10-3)22-34-14-12-30(13-15-34)36-17-16-35(23-29(36)11-4)21-25(6)18-28(20-33)26(7)9-2;1-2;2-1-3/h8-9,18-20,26,29-30H,1-2,10-17,21-23,33H2,3-7H3;1-2H3;3H,1-2H2/b24-19-,25-18-,28-20+,31-27-;;.
What are the key properties of aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane?
aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane has a molecular weight of 575.90 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethanol;(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine;ethane is sourced from PubChem (CID 143280482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).