6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

C33H45N7O4 — CID 14950925

IUPAC6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCCC(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)CC2)n1
InChIInChI=1S/C33H45N7O4/c1-7-16-35-31-37-32(36-17-8-2)39-33(38-31)40-19-14-25(15-20-40)34-18-13-26(23-9-11-27(41-3)29(21-23)43-5)24-10-12-28(42-4)30(22-24)44-6/h7-12,21-22,25-26,34H,1-2,13-20H2,3-6H3,(H2,35,36,37,38,39)
InChIKeyYPVSQLGAMSSSMG-UHFFFAOYSA-N
MW603.77 g/mol
LogP4.88
Rot. Bonds17

About 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (PubChem CID 14950925) has the molecular formula C33H45N7O4 and a molecular weight of 603.77 g/mol. Its IUPAC name is 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
PubChem CID14950925
Molecular FormulaC33H45N7O4
Molecular Weight603.77 g/mol
Exact Mass603.35
IUPAC Name6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NCCC(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)CC2)n1
InChIInChI=1S/C33H45N7O4/c1-7-16-35-31-37-32(36-17-8-2)39-33(38-31)40-19-14-25(15-20-40)34-18-13-26(23-9-11-27(41-3)29(21-23)43-5)24-10-12-28(42-4)30(22-24)44-6/h7-12,21-22,25-26,34H,1-2,13-20H2,3-6H3,(H2,35,36,37,38,39)
InChIKeyYPVSQLGAMSSSMG-UHFFFAOYSA-N
XLogP4.88
TPSA114.92 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.77
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

CID 975498
CID 975498
CID 1303751
CID 1303751
CID 49796153
CID 49796153
CID 56647767
CID 56647767
CID 1296537
CID 1296537
CID 46850266
CID 46850266
CID 49796146
CID 49796146
CID 405307
CID 405307
CID 14950923
CID 14950923
CID 14950961
CID 14950961
CID 22332040
CID 22332040
CID 172455215
CID 172455215

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine (CID 14950925) is 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is C=CCNc1nc(NCC=C)nc(N2CCC(NCCC(c3ccc(OC)c(OC)c3)c3ccc(OC)c(OC)c3)CC2)n1.
What is the InChIKey of 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YPVSQLGAMSSSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O4/c1-7-16-35-31-37-32(36-17-8-2)39-33(38-31)40-19-14-25(15-20-40)34-18-13-26(23-9-11-27(41-3)29(21-23)43-5)24-10-12-28(42-4)30(22-24)44-6/h7-12,21-22,25-26,34H,1-2,13-20H2,3-6H3,(H2,35,36,37,38,39).
What are the key properties of 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine?
6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 603.77 g/mol, XLogP of 4.88, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3,3-bis(3,4-dimethoxyphenyl)propylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 14950925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).