3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one

C27H36N4O2 — CID 69493143

IUPAC3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one
SMILESNCc1ccc(CN2CCC(N3C(=O)N(C4CCOCC4)CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H36N4O2/c28-18-21-6-8-22(9-7-21)19-29-14-10-25(11-15-29)31-26(23-4-2-1-3-5-23)20-30(27(31)32)24-12-16-33-17-13-24/h1-9,24-26H,10-20,28H2
InChIKeyKPNCOLGWWCIECR-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.77
Rot. Bonds6

About 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one

3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one (PubChem CID 69493143) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one.

Molecular Properties

Compound Name3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one
PubChem CID69493143
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one
SMILESNCc1ccc(CN2CCC(N3C(=O)N(C4CCOCC4)CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C27H36N4O2/c28-18-21-6-8-22(9-7-21)19-29-14-10-25(11-15-29)31-26(23-4-2-1-3-5-23)20-30(27(31)32)24-12-16-33-17-13-24/h1-9,24-26H,10-20,28H2
InChIKeyKPNCOLGWWCIECR-UHFFFAOYSA-N
XLogP3.77
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one?
The IUPAC name of 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one (CID 69493143) is 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one.
What is the SMILES notation for 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one?
The canonical SMILES for 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one is NCc1ccc(CN2CCC(N3C(=O)N(C4CCOCC4)CC3c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one?
The InChIKey is KPNCOLGWWCIECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c28-18-21-6-8-22(9-7-21)19-29-14-10-25(11-15-29)31-26(23-4-2-1-3-5-23)20-30(27(31)32)24-12-16-33-17-13-24/h1-9,24-26H,10-20,28H2.
What are the key properties of 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one?
3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one has a molecular weight of 448.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-(aminomethyl)phenyl]methyl]piperidin-4-yl]-1-(oxan-4-yl)-4-phenylimidazolidin-2-one is sourced from PubChem (CID 69493143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).