1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate

C25H43N3O2 — CID 143987261

IUPAC1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate
SMILESCC/C(=c1/nccc/c1=C/CC(C)C)N1CCCN(C(CC)CC)CC1.COC=O
InChIInChI=1S/C23H39N3.C2H4O2/c1-6-21(7-2)25-15-10-16-26(18-17-25)22(8-3)23-20(11-9-14-24-23)13-12-19(4)5;1-4-2-3/h9,11,13-14,19,21H,6-8,10,12,15-18H2,1-5H3;2H,1H3/b20-13-,23-22-;
InChIKeyAFDYXLIKHQKJGA-OIPKTALJSA-N
MW417.64 g/mol
LogP3.41
Rot. Bonds8

About 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate

1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate (PubChem CID 143987261) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate.

Molecular Properties

Compound Name1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate
PubChem CID143987261
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Name1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate
SMILESCC/C(=c1/nccc/c1=C/CC(C)C)N1CCCN(C(CC)CC)CC1.COC=O
InChIInChI=1S/C23H39N3.C2H4O2/c1-6-21(7-2)25-15-10-16-26(18-17-25)22(8-3)23-20(11-9-14-24-23)13-12-19(4)5;1-4-2-3/h9,11,13-14,19,21H,6-8,10,12,15-18H2,1-5H3;2H,1H3/b20-13-,23-22-;
InChIKeyAFDYXLIKHQKJGA-OIPKTALJSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate?
The IUPAC name of 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate (CID 143987261) is 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate.
What is the SMILES notation for 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate?
The canonical SMILES for 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate is CC/C(=c1/nccc/c1=C/CC(C)C)N1CCCN(C(CC)CC)CC1.COC=O.
What is the InChIKey of 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate?
The InChIKey is AFDYXLIKHQKJGA-OIPKTALJSA-N. The full InChI is InChI=1S/C23H39N3.C2H4O2/c1-6-21(7-2)25-15-10-16-26(18-17-25)22(8-3)23-20(11-9-14-24-23)13-12-19(4)5;1-4-2-3/h9,11,13-14,19,21H,6-8,10,12,15-18H2,1-5H3;2H,1H3/b20-13-,23-22-;.
What are the key properties of 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate?
1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate has a molecular weight of 417.64 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-1-[(3Z)-3-(3-methylbutylidene)-2-pyridinylidene]propyl]-4-pentan-3-yl-1,4-diazepane;methyl formate is sourced from PubChem (CID 143987261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).