N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine

C23H46N4O3 — CID 123450254

IUPACN-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine
SMILESCC(C)CCOCc1cn(CCC(C)(C)OCCC(C)(C)OCCNC(C)C)nn1
InChIInChI=1S/C23H46N4O3/c1-19(2)9-14-28-18-21-17-27(26-25-21)13-10-22(5,6)29-15-11-23(7,8)30-16-12-24-20(3)4/h17,19-20,24H,9-16,18H2,1-8H3
InChIKeyRZIOEXLDKMQULB-UHFFFAOYSA-N
MW426.65 g/mol
LogP4.21
Rot. Bonds17

About N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine

N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine (PubChem CID 123450254) has the molecular formula C23H46N4O3 and a molecular weight of 426.65 g/mol. Its IUPAC name is N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine
PubChem CID123450254
Molecular FormulaC23H46N4O3
Molecular Weight426.65 g/mol
Exact Mass426.36
IUPAC NameN-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine
SMILESCC(C)CCOCc1cn(CCC(C)(C)OCCC(C)(C)OCCNC(C)C)nn1
InChIInChI=1S/C23H46N4O3/c1-19(2)9-14-28-18-21-17-27(26-25-21)13-10-22(5,6)29-15-11-23(7,8)30-16-12-24-20(3)4/h17,19-20,24H,9-16,18H2,1-8H3
InChIKeyRZIOEXLDKMQULB-UHFFFAOYSA-N
XLogP4.21
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649851
(4S,7S)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649852
(7R)-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649853
(7S)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649878
(4S,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 54649879
(8R)-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
CID 71759271
(4R,7S)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 71759625
(4R,7S)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 71759893
(4S)-4-methyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 71760000
(4S,7R)-4,7-dimethyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 71760094
(4R,7R)-4-methyl-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one
CID 71760483
(8S)-8-propan-2-yl-10-oxa-1,7,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-6-one
CID 71760697

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine?
The IUPAC name of N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine (CID 123450254) is N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine is CC(C)CCOCc1cn(CCC(C)(C)OCCC(C)(C)OCCNC(C)C)nn1.
What is the InChIKey of N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine?
The InChIKey is RZIOEXLDKMQULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N4O3/c1-19(2)9-14-28-18-21-17-27(26-25-21)13-10-22(5,6)29-15-11-23(7,8)30-16-12-24-20(3)4/h17,19-20,24H,9-16,18H2,1-8H3.
What are the key properties of N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine?
N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine has a molecular weight of 426.65 g/mol, XLogP of 4.21, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-4-[2-methyl-4-[4-(3-methylbutoxymethyl)triazol-1-yl]butan-2-yl]oxybutan-2-yl]oxyethyl]propan-2-amine is sourced from PubChem (CID 123450254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).