N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine

C22H32N4O — CID 47000556

IUPACN-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
SMILESCc1nccn1-c1ccc(N2CCC(NC3CCOC(C)(C)C3)CC2)cc1
InChIInChI=1S/C22H32N4O/c1-17-23-11-14-26(17)21-6-4-20(5-7-21)25-12-8-18(9-13-25)24-19-10-15-27-22(2,3)16-19/h4-7,11,14,18-19,24H,8-10,12-13,15-16H2,1-3H3
InChIKeyYMWBCKZXMDNBQD-UHFFFAOYSA-N
MW368.52 g/mol
LogP3.70
Rot. Bonds4

About N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine

N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine (PubChem CID 47000556) has the molecular formula C22H32N4O and a molecular weight of 368.52 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
PubChem CID47000556
Molecular FormulaC22H32N4O
Molecular Weight368.52 g/mol
Exact Mass368.26
IUPAC NameN-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine
SMILESCc1nccn1-c1ccc(N2CCC(NC3CCOC(C)(C)C3)CC2)cc1
InChIInChI=1S/C22H32N4O/c1-17-23-11-14-26(17)21-6-4-20(5-7-21)25-12-8-18(9-13-25)24-19-10-15-27-22(2,3)16-19/h4-7,11,14,18-19,24H,8-10,12-13,15-16H2,1-3H3
InChIKeyYMWBCKZXMDNBQD-UHFFFAOYSA-N
XLogP3.70
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine?
The IUPAC name of N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine (CID 47000556) is N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine.
What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine?
The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine is Cc1nccn1-c1ccc(N2CCC(NC3CCOC(C)(C)C3)CC2)cc1.
What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine?
The InChIKey is YMWBCKZXMDNBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-17-23-11-14-26(17)21-6-4-20(5-7-21)25-12-8-18(9-13-25)24-19-10-15-27-22(2,3)16-19/h4-7,11,14,18-19,24H,8-10,12-13,15-16H2,1-3H3.
What are the key properties of N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine?
N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine has a molecular weight of 368.52 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyloxan-4-yl)-1-[4-(2-methylimidazol-1-yl)phenyl]piperidin-4-amine is sourced from PubChem (CID 47000556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).