4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one

C14H17N3O — CID 138676487

IUPAC4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(c2ccc[nH]2)c2ccc[nH]2)CC1
InChIInChI=1S/C14H17N3O/c18-12-7-5-11(6-8-12)17(13-3-1-9-15-13)14-4-2-10-16-14/h1-4,9-11,15-16H,5-8H2
InChIKeyIUNIQGVUGHDHAS-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.99
Rot. Bonds3

About 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one

4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one (PubChem CID 138676487) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one
PubChem CID138676487
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one
SMILESO=C1CCC(N(c2ccc[nH]2)c2ccc[nH]2)CC1
InChIInChI=1S/C14H17N3O/c18-12-7-5-11(6-8-12)17(13-3-1-9-15-13)14-4-2-10-16-14/h1-4,9-11,15-16H,5-8H2
InChIKeyIUNIQGVUGHDHAS-UHFFFAOYSA-N
XLogP2.99
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one?
The IUPAC name of 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one (CID 138676487) is 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one is O=C1CCC(N(c2ccc[nH]2)c2ccc[nH]2)CC1.
What is the InChIKey of 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one?
The InChIKey is IUNIQGVUGHDHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c18-12-7-5-11(6-8-12)17(13-3-1-9-15-13)14-4-2-10-16-14/h1-4,9-11,15-16H,5-8H2.
What are the key properties of 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one?
4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one has a molecular weight of 243.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(1H-pyrrol-2-yl)amino]cyclohexan-1-one is sourced from PubChem (CID 138676487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).