7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine

C32H71N5 — CID 156885223

IUPAC7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine
SMILESCC.CCCC(CCCCC1CNC1)CCNCC.CCCNCCCCNCCCC1CCNCC1
InChIInChI=1S/C15H33N3.C15H32N2.C2H6/c1-2-9-16-10-3-4-11-17-12-5-6-15-7-13-18-14-8-15;1-3-7-14(10-11-16-4-2)8-5-6-9-15-12-17-13-15;1-2/h15-18H,2-14H2,1H3;14-17H,3-13H2,1-2H3;1-2H3
InChIKeyXYUPFFYJRQROQF-UHFFFAOYSA-N
MW525.96 g/mol
LogP6.34
Rot. Bonds22

About 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine

7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine (PubChem CID 156885223) has the molecular formula C32H71N5 and a molecular weight of 525.96 g/mol. Its IUPAC name is 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine.

Molecular Properties

Compound Name7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine
PubChem CID156885223
Molecular FormulaC32H71N5
Molecular Weight525.96 g/mol
Exact Mass525.57
IUPAC Name7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine
SMILESCC.CCCC(CCCCC1CNC1)CCNCC.CCCNCCCCNCCCC1CCNCC1
InChIInChI=1S/C15H33N3.C15H32N2.C2H6/c1-2-9-16-10-3-4-11-17-12-5-6-15-7-13-18-14-8-15;1-3-7-14(10-11-16-4-2)8-5-6-9-15-12-17-13-15;1-2/h15-18H,2-14H2,1H3;14-17H,3-13H2,1-2H3;1-2H3
InChIKeyXYUPFFYJRQROQF-UHFFFAOYSA-N
XLogP6.34
TPSA60.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 56.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-(3-pyrrolidin-3-ylpropyl)hexan-1-amine
CID 115326036
4-cyclopropyl-N-propylbutan-1-amine
CID 57222613
N'-[3-(6-cyclopropylhexylamino)propyl]-N-ethylpropane-1,3-diamine
CID 158860052
ethane;4-propylpiperidine
CID 142071399
N'-(4-cycloheptylbutyl)-N-propylpropane-1,3-diamine
CID 91402208
4-hexadecylpiperidine
CID 54096875
N-ethyl-N'-propylbutane-1,4-diamine
CID 54079202
N-(pyrrolidin-3-ylmethyl)propan-1-amine
CID 13491799
4-heptylpiperidine;methane
CID 144690559
(3S)-3-pentylpyrrolidine
CID 10261191
15-hexadecyl-1,4,7,10,13-pentazacyclohexadecane
CID 14178837
5-methyl-N-(pyrrolidin-3-ylmethyl)hexan-1-amine
CID 115325962

Frequently Asked Questions

What is the IUPAC name of 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine?
The IUPAC name of 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine (CID 156885223) is 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine.
What is the SMILES notation for 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine?
The canonical SMILES for 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine is CC.CCCC(CCCCC1CNC1)CCNCC.CCCNCCCCNCCCC1CCNCC1.
What is the InChIKey of 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine?
The InChIKey is XYUPFFYJRQROQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3.C15H32N2.C2H6/c1-2-9-16-10-3-4-11-17-12-5-6-15-7-13-18-14-8-15;1-3-7-14(10-11-16-4-2)8-5-6-9-15-12-17-13-15;1-2/h15-18H,2-14H2,1H3;14-17H,3-13H2,1-2H3;1-2H3.
What are the key properties of 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine?
7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine has a molecular weight of 525.96 g/mol, XLogP of 6.34, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azetidin-3-yl)-N-ethyl-3-propylheptan-1-amine;ethane;N'-(3-piperidin-4-ylpropyl)-N-propylbutane-1,4-diamine is sourced from PubChem (CID 156885223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).