3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol

C17H29N3O2 — CID 171832857

IUPAC3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol
SMILESC=C(O)C(N)CCOCCCCc1ccc(CC)c(NC)n1
InChIInChI=1S/C17H29N3O2/c1-4-14-8-9-15(20-17(14)19-3)7-5-6-11-22-12-10-16(18)13(2)21/h8-9,16,21H,2,4-7,10-12,18H2,1,3H3,(H,19,20)
InChIKeyMSSAPTMECZOADP-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.81
Rot. Bonds11

About 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol

3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol (PubChem CID 171832857) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol.

Molecular Properties

Compound Name3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol
PubChem CID171832857
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol
SMILESC=C(O)C(N)CCOCCCCc1ccc(CC)c(NC)n1
InChIInChI=1S/C17H29N3O2/c1-4-14-8-9-15(20-17(14)19-3)7-5-6-11-22-12-10-16(18)13(2)21/h8-9,16,21H,2,4-7,10-12,18H2,1,3H3,(H,19,20)
InChIKeyMSSAPTMECZOADP-UHFFFAOYSA-N
XLogP2.81
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclobutane;[5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]-2-hydroxypent-1-en-3-yl]azanide;yttrium
CID 171832856
methyl 2-amino-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoate
CID 153342613
1-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butylamino]propan-2-ol
CID 176962785
3-amino-5-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pent-1-en-2-ol
CID 171832938
6-[4-(3,3-difluoropropylamino)butyl]-3-ethyl-N-methylpyridin-2-amine
CID 153342691
ethane;4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-propoxyethyl)amino]-2-formamidobutanoic acid
CID 176962174
2-acetamido-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]butanoic acid
CID 176962027
4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]-2-[(2-ethyl-4,4,4-trifluorobutanoyl)amino]butanoic acid
CID 176962357
2-[(5-cyclopropyl-1,2-dihydropyrimidin-2-yl)amino]-4-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl-(2-methoxyethyl)amino]butanoic acid
CID 153342771
4-[2-acetamidoethyl-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butyl]amino]-2-(4,5-dihydro-1,3-benzothiazol-2-ylamino)butanoic acid
CID 166106793
methyl 2-(ethylamino)-4-(3-phenylpropoxy)butanoate
CID 63034614
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol?
The IUPAC name of 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol (CID 171832857) is 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol.
What is the SMILES notation for 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol?
The canonical SMILES for 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol is C=C(O)C(N)CCOCCCCc1ccc(CC)c(NC)n1.
What is the InChIKey of 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol?
The InChIKey is MSSAPTMECZOADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-4-14-8-9-15(20-17(14)19-3)7-5-6-11-22-12-10-16(18)13(2)21/h8-9,16,21H,2,4-7,10-12,18H2,1,3H3,(H,19,20).
What are the key properties of 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol?
3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol has a molecular weight of 307.44 g/mol, XLogP of 2.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[5-ethyl-6-(methylamino)-2-pyridinyl]butoxy]pent-1-en-2-ol is sourced from PubChem (CID 171832857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).