methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C19H27N3O3 — CID 56794539

IUPACmethyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)NC(CC(C)C)C(=O)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C19H27N3O3/c1-14(2)11-17(21-19(24)25-3)18(23)20-13-15-7-6-8-16(12-15)22-9-4-5-10-22/h4-8,12,14,17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyGROJMJKYRAKLQT-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.45
Rot. Bonds7

About methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 56794539) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID56794539
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)NC(CC(C)C)C(=O)NCc1cccc(N2CC=CC2)c1
InChIInChI=1S/C19H27N3O3/c1-14(2)11-17(21-19(24)25-3)18(23)20-13-15-7-6-8-16(12-15)22-9-4-5-10-22/h4-8,12,14,17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyGROJMJKYRAKLQT-UHFFFAOYSA-N
XLogP2.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 56794539) is methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)NC(CC(C)C)C(=O)NCc1cccc(N2CC=CC2)c1.
What is the InChIKey of methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GROJMJKYRAKLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14(2)11-17(21-19(24)25-3)18(23)20-13-15-7-6-8-16(12-15)22-9-4-5-10-22/h4-8,12,14,17H,9-11,13H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 345.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 56794539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).