3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine

C20H25N3O3 — CID 15282809

IUPAC3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCC)c3c(c(OCCCC)c21)C1C=CC3O1
InChIInChI=1S/C20H25N3O3/c1-3-5-9-24-17-13-11-7-8-12(26-11)14(13)18(25-10-6-4-2)16-15(17)19(21)23-20(16)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H3,21,22,23)
InChIKeyNVHMIDKUEWEFDE-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.77
Rot. Bonds8

About 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine

3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine (PubChem CID 15282809) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine.

Molecular Properties

Compound Name3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine
PubChem CID15282809
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine
SMILES[H]/N=C1\N=C(N)c2c(OCCCC)c3c(c(OCCCC)c21)C1C=CC3O1
InChIInChI=1S/C20H25N3O3/c1-3-5-9-24-17-13-11-7-8-12(26-11)14(13)18(25-10-6-4-2)16-15(17)19(21)23-20(16)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H3,21,22,23)
InChIKeyNVHMIDKUEWEFDE-UHFFFAOYSA-N
XLogP3.77
TPSA89.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine?
The IUPAC name of 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine (CID 15282809) is 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine.
What is the SMILES notation for 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine?
The canonical SMILES for 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine is [H]/N=C1\N=C(N)c2c(OCCCC)c3c(c(OCCCC)c21)C1C=CC3O1.
What is the InChIKey of 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine?
The InChIKey is NVHMIDKUEWEFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-5-9-24-17-13-11-7-8-12(26-11)14(13)18(25-10-6-4-2)16-15(17)19(21)23-20(16)22/h7-8,11-12H,3-6,9-10H2,1-2H3,(H3,21,22,23).
What are the key properties of 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine?
3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine has a molecular weight of 355.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibutoxy-7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2(10),3,5,8,12-pentaen-5-amine is sourced from PubChem (CID 15282809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).