1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane

C14H25N3 — CID 82476278

IUPAC1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane
SMILESCC(C)(CCc1cc[nH]c1)N1CCCNCC1
InChIInChI=1S/C14H25N3/c1-14(2,6-4-13-5-8-16-12-13)17-10-3-7-15-9-11-17/h5,8,12,15-16H,3-4,6-7,9-11H2,1-2H3
InChIKeyMXCQSQWGIBNWCT-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.02
Rot. Bonds4

About 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane

1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane (PubChem CID 82476278) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane
PubChem CID82476278
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane
SMILESCC(C)(CCc1cc[nH]c1)N1CCCNCC1
InChIInChI=1S/C14H25N3/c1-14(2,6-4-13-5-8-16-12-13)17-10-3-7-15-9-11-17/h5,8,12,15-16H,3-4,6-7,9-11H2,1-2H3
InChIKeyMXCQSQWGIBNWCT-UHFFFAOYSA-N
XLogP2.02
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane?
The IUPAC name of 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane (CID 82476278) is 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane?
The canonical SMILES for 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane is CC(C)(CCc1cc[nH]c1)N1CCCNCC1.
What is the InChIKey of 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane?
The InChIKey is MXCQSQWGIBNWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-14(2,6-4-13-5-8-16-12-13)17-10-3-7-15-9-11-17/h5,8,12,15-16H,3-4,6-7,9-11H2,1-2H3.
What are the key properties of 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane?
1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane has a molecular weight of 235.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(1H-pyrrol-3-yl)butan-2-yl]-1,4-diazepane is sourced from PubChem (CID 82476278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).