6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine

C24H46N4O2 — CID 156850112

IUPAC6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine
SMILESCCCCN(Cc1nc(C)no1)C(C)CCC(C)CCN(CC1CCCO1)C(C)C
InChIInChI=1S/C24H46N4O2/c1-7-8-14-28(18-24-25-22(6)26-30-24)21(5)12-11-20(4)13-15-27(19(2)3)17-23-10-9-16-29-23/h19-21,23H,7-18H2,1-6H3
InChIKeyRSFGKYTZGMAFKU-UHFFFAOYSA-N
MW422.66 g/mol
LogP5.06
Rot. Bonds15

About 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine

6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine (PubChem CID 156850112) has the molecular formula C24H46N4O2 and a molecular weight of 422.66 g/mol. Its IUPAC name is 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine.

Molecular Properties

Compound Name6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine
PubChem CID156850112
Molecular FormulaC24H46N4O2
Molecular Weight422.66 g/mol
Exact Mass422.36
IUPAC Name6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine
SMILESCCCCN(Cc1nc(C)no1)C(C)CCC(C)CCN(CC1CCCO1)C(C)C
InChIInChI=1S/C24H46N4O2/c1-7-8-14-28(18-24-25-22(6)26-30-24)21(5)12-11-20(4)13-15-27(19(2)3)17-23-10-9-16-29-23/h19-21,23H,7-18H2,1-6H3
InChIKeyRSFGKYTZGMAFKU-UHFFFAOYSA-N
XLogP5.06
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine?
The IUPAC name of 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine (CID 156850112) is 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine.
What is the SMILES notation for 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine?
The canonical SMILES for 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine is CCCCN(Cc1nc(C)no1)C(C)CCC(C)CCN(CC1CCCO1)C(C)C.
What is the InChIKey of 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine?
The InChIKey is RSFGKYTZGMAFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O2/c1-7-8-14-28(18-24-25-22(6)26-30-24)21(5)12-11-20(4)13-15-27(19(2)3)17-23-10-9-16-29-23/h19-21,23H,7-18H2,1-6H3.
What are the key properties of 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine?
6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine has a molecular weight of 422.66 g/mol, XLogP of 5.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-3-methyl-6-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-N-(oxolan-2-ylmethyl)-1-N-propan-2-ylheptane-1,6-diamine is sourced from PubChem (CID 156850112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).