2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

C20H27N5O2 — CID 75401507

IUPAC2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
SMILESCc1cc(N2CCN(Cc3c(C)nc4n3CCCC4)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O2/c1-15-13-17(6-7-18(15)25(26)27)23-11-9-22(10-12-23)14-19-16(2)21-20-5-3-4-8-24(19)20/h6-7,13H,3-5,8-12,14H2,1-2H3
InChIKeyDQFCKXHVYGACHR-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.07
Rot. Bonds4

About 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (PubChem CID 75401507) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
PubChem CID75401507
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
SMILESCc1cc(N2CCN(Cc3c(C)nc4n3CCCC4)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O2/c1-15-13-17(6-7-18(15)25(26)27)23-11-9-22(10-12-23)14-19-16(2)21-20-5-3-4-8-24(19)20/h6-7,13H,3-5,8-12,14H2,1-2H3
InChIKeyDQFCKXHVYGACHR-UHFFFAOYSA-N
XLogP3.07
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
The IUPAC name of 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (CID 75401507) is 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
The canonical SMILES for 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is Cc1cc(N2CCN(Cc3c(C)nc4n3CCCC4)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
The InChIKey is DQFCKXHVYGACHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15-13-17(6-7-18(15)25(26)27)23-11-9-22(10-12-23)14-19-16(2)21-20-5-3-4-8-24(19)20/h6-7,13H,3-5,8-12,14H2,1-2H3.
What are the key properties of 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine has a molecular weight of 369.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[4-(3-methyl-4-nitrophenyl)piperazin-1-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is sourced from PubChem (CID 75401507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).