5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide

C16H29N3O2 — CID 71040546

IUPAC5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide
SMILESCNCCOCC1=CCC(NC(=O)CCCCN)C(C)=C1
InChIInChI=1S/C16H29N3O2/c1-13-11-14(12-21-10-9-18-2)6-7-15(13)19-16(20)5-3-4-8-17/h6,11,15,18H,3-5,7-10,12,17H2,1-2H3,(H,19,20)
InChIKeyNRIGQNZSDAXTEV-UHFFFAOYSA-N
MW295.43 g/mol
LogP1.11
Rot. Bonds10

About 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide

5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide (PubChem CID 71040546) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide.

Molecular Properties

Compound Name5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide
PubChem CID71040546
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide
SMILESCNCCOCC1=CCC(NC(=O)CCCCN)C(C)=C1
InChIInChI=1S/C16H29N3O2/c1-13-11-14(12-21-10-9-18-2)6-7-15(13)19-16(20)5-3-4-8-17/h6,11,15,18H,3-5,7-10,12,17H2,1-2H3,(H,19,20)
InChIKeyNRIGQNZSDAXTEV-UHFFFAOYSA-N
XLogP1.11
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide?
The IUPAC name of 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide (CID 71040546) is 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide.
What is the SMILES notation for 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide?
The canonical SMILES for 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide is CNCCOCC1=CCC(NC(=O)CCCCN)C(C)=C1.
What is the InChIKey of 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide?
The InChIKey is NRIGQNZSDAXTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13-11-14(12-21-10-9-18-2)6-7-15(13)19-16(20)5-3-4-8-17/h6,11,15,18H,3-5,7-10,12,17H2,1-2H3,(H,19,20).
What are the key properties of 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide?
5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide has a molecular weight of 295.43 g/mol, XLogP of 1.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-methyl-4-[2-(methylamino)ethoxymethyl]cyclohexa-2,4-dien-1-yl]pentanamide is sourced from PubChem (CID 71040546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).