4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C25H33N5O2 — CID 123322471

IUPAC4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\N1CCC(OCC=C)CC1)n1cc(OCC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C25H33N5O2/c1-2-15-31-19-11-13-29(14-12-19)25(28)30-16-20(8-10-24(30)27)32-17-18-7-9-23(26)22-6-4-3-5-21(18)22/h2-6,8,10,16,18-19,23,27-28H,1,7,9,11-15,17,26H2/b27-24+,28-25+
InChIKeyCMTZDLNQQBQSJA-KNCIMYNLSA-N
MW435.57 g/mol
LogP3.37
Rot. Bonds6

About 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 123322471) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID123322471
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILES[H]/N=C(\N1CCC(OCC=C)CC1)n1cc(OCC2CCC(N)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C25H33N5O2/c1-2-15-31-19-11-13-29(14-12-19)25(28)30-16-20(8-10-24(30)27)32-17-18-7-9-23(26)22-6-4-3-5-21(18)22/h2-6,8,10,16,18-19,23,27-28H,1,7,9,11-15,17,26H2/b27-24+,28-25+
InChIKeyCMTZDLNQQBQSJA-KNCIMYNLSA-N
XLogP3.37
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 123322471) is 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is [H]/N=C(\N1CCC(OCC=C)CC1)n1cc(OCC2CCC(N)c3ccccc32)cc/c1=N\[H].
What is the InChIKey of 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is CMTZDLNQQBQSJA-KNCIMYNLSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-15-31-19-11-13-29(14-12-19)25(28)30-16-20(8-10-24(30)27)32-17-18-7-9-23(26)22-6-4-3-5-21(18)22/h2-6,8,10,16,18-19,23,27-28H,1,7,9,11-15,17,26H2/b27-24+,28-25+.
What are the key properties of 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 435.57 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-imino-1-(4-prop-2-enoxypiperidine-1-carboximidoyl)-3-pyridinyl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 123322471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).