N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine

C20H35N3O — CID 91906101

IUPACN-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
SMILESCC(C)CCN(C1CCOCC1)C1CCN(Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H35N3O/c1-17(2)5-13-23(20-8-14-24-15-9-20)19-6-11-22(12-7-19)16-18-4-3-10-21-18/h3-4,10,17,19-21H,5-9,11-16H2,1-2H3
InChIKeySGABONAOVUHTBN-UHFFFAOYSA-N
MW333.52 g/mol
LogP3.51
Rot. Bonds7

About N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine

N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine (PubChem CID 91906101) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
PubChem CID91906101
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC NameN-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine
SMILESCC(C)CCN(C1CCOCC1)C1CCN(Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H35N3O/c1-17(2)5-13-23(20-8-14-24-15-9-20)19-6-11-22(12-7-19)16-18-4-3-10-21-18/h3-4,10,17,19-21H,5-9,11-16H2,1-2H3
InChIKeySGABONAOVUHTBN-UHFFFAOYSA-N
XLogP3.51
TPSA31.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
The IUPAC name of N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine (CID 91906101) is N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine is CC(C)CCN(C1CCOCC1)C1CCN(Cc2ccc[nH]2)CC1.
What is the InChIKey of N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
The InChIKey is SGABONAOVUHTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O/c1-17(2)5-13-23(20-8-14-24-15-9-20)19-6-11-22(12-7-19)16-18-4-3-10-21-18/h3-4,10,17,19-21H,5-9,11-16H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine?
N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine has a molecular weight of 333.52 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-(oxan-4-yl)-1-(1H-pyrrol-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 91906101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).