4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C22H29N5O — CID 123628846

IUPAC4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\CC1CCN(C)C1)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C22H29N5O/c1-26-11-10-15(13-26)12-22(25)27-14-16(6-9-21(27)24)28-20-8-7-19(23)17-4-2-3-5-18(17)20/h2-6,9,14-15,19-20,24-25H,7-8,10-13,23H2,1H3/b24-21+,25-22+
InChIKeyMXEJXZHMRYTPON-VNABVMDTSA-N
MW379.51 g/mol
LogP3.05
Rot. Bonds4

About 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123628846) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID123628846
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\CC1CCN(C)C1)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C22H29N5O/c1-26-11-10-15(13-26)12-22(25)27-14-16(6-9-21(27)24)28-20-8-7-19(23)17-4-2-3-5-18(17)20/h2-6,9,14-15,19-20,24-25H,7-8,10-13,23H2,1H3/b24-21+,25-22+
InChIKeyMXEJXZHMRYTPON-VNABVMDTSA-N
XLogP3.05
TPSA91.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123628846) is 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is [H]/N=C(\CC1CCN(C)C1)n1cc(OC2CCC(N)c3ccccc32)cc/c1=N\[H].
What is the InChIKey of 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is MXEJXZHMRYTPON-VNABVMDTSA-N. The full InChI is InChI=1S/C22H29N5O/c1-26-11-10-15(13-26)12-22(25)27-14-16(6-9-21(27)24)28-20-8-7-19(23)17-4-2-3-5-18(17)20/h2-6,9,14-15,19-20,24-25H,7-8,10-13,23H2,1H3/b24-21+,25-22+.
What are the key properties of 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 379.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-imino-1-[2-(1-methylpyrrolidin-3-yl)ethanimidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123628846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).