ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate

C25H32N6O3 — CID 11005105

IUPACethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCCOC(=O)NC(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1
InChIInChI=1S/C25H32N6O3/c1-3-34-25(33)29-21(19-4-6-20(26)7-5-19)14-24(32)30-12-9-18(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)
InChIKeyBZGUOMKUCDROKD-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.44
Rot. Bonds7

About ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate

ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 11005105) has the molecular formula C25H32N6O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID11005105
Molecular FormulaC25H32N6O3
Molecular Weight464.57 g/mol
Exact Mass464.25
IUPAC Nameethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate
SMILESCCOC(=O)NC(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1
InChIInChI=1S/C25H32N6O3/c1-3-34-25(33)29-21(19-4-6-20(26)7-5-19)14-24(32)30-12-9-18(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33)
InChIKeyBZGUOMKUCDROKD-UHFFFAOYSA-N
XLogP3.44
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate (CID 11005105) is ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate is CCOC(=O)NC(CC(=O)N1CCC(Cn2c(C)nc3cnccc32)CC1)c1ccc(N)cc1.
What is the InChIKey of ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is BZGUOMKUCDROKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O3/c1-3-34-25(33)29-21(19-4-6-20(26)7-5-19)14-24(32)30-12-9-18(10-13-30)16-31-17(2)28-22-15-27-11-8-23(22)31/h4-8,11,15,18,21H,3,9-10,12-14,16,26H2,1-2H3,(H,29,33).
What are the key properties of ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate?
ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 464.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(4-aminophenyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 11005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).