6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C28H35N7O — CID 14950959

IUPAC6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1
InChIInChI=1S/C28H35N7O/c1-3-15-30-27-32-26(29-4-2)33-28(34-27)35-16-13-21(14-17-35)31-18-24-22-10-6-5-9-20(22)19-36-25-12-8-7-11-23(24)25/h3,5-12,21,24,31H,1,4,13-19H2,2H3,(H2,29,30,32,33,34)
InChIKeyUSHPAXHDACYPMN-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.18
Rot. Bonds9

About 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 14950959) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID14950959
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1
InChIInChI=1S/C28H35N7O/c1-3-15-30-27-32-26(29-4-2)33-28(34-27)35-16-13-21(14-17-35)31-18-24-22-10-6-5-9-20(22)19-36-25-12-8-7-11-23(24)25/h3,5-12,21,24,31H,1,4,13-19H2,2H3,(H2,29,30,32,33,34)
InChIKeyUSHPAXHDACYPMN-UHFFFAOYSA-N
XLogP4.18
TPSA87.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 14950959) is 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC)nc(N2CCC(NCC3c4ccccc4COc4ccccc43)CC2)n1.
What is the InChIKey of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is USHPAXHDACYPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-3-15-30-27-32-26(29-4-2)33-28(34-27)35-16-13-21(14-17-35)31-18-24-22-10-6-5-9-20(22)19-36-25-12-8-7-11-23(24)25/h3,5-12,21,24,31H,1,4,13-19H2,2H3,(H2,29,30,32,33,34).
What are the key properties of 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 485.64 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(6,11-dihydrobenzo[c][1]benzoxepin-11-ylmethylamino)piperidin-1-yl]-4-N-ethyl-2-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).