[2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate

C17H27N3O3 — CID 20719038

IUPAC[2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C)c1CCC(=O)NCCCN(C)C
InChIInChI=1S/C17H27N3O3/c1-13-7-5-8-15(23-17(22)18-2)14(13)9-10-16(21)19-11-6-12-20(3)4/h5,7-8H,6,9-12H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyBIJJOVMOLYXUFF-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.71
Rot. Bonds8

About [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate

[2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate (PubChem CID 20719038) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate
PubChem CID20719038
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name[2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(C)c1CCC(=O)NCCCN(C)C
InChIInChI=1S/C17H27N3O3/c1-13-7-5-8-15(23-17(22)18-2)14(13)9-10-16(21)19-11-6-12-20(3)4/h5,7-8H,6,9-12H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyBIJJOVMOLYXUFF-UHFFFAOYSA-N
XLogP1.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(octadecylamino)-3-oxopropyl]phenyl] N-[3-(dimethylamino)propyl]carbamate
CID 18520292
3-(N-acetyl-2,6-dimethylanilino)-N-[3-(dimethylamino)propyl]propanamide
CID 113124825
N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)propanamide
CID 110755343
N-[3-(dimethylamino)propyl]-2-(2,6-dimethylanilino)acetamide
CID 108995266
N-[3-(dimethylamino)propyl]-3-(4-fluorophenyl)propanamide
CID 94913793
N-[2-(2,6-dimethylphenyl)ethyl]-4-(methylamino)butanamide
CID 119788029
3-[4-(dimethylamino)phenyl]-N-[3-(dimethylamino)propyl]propanamide
CID 110464585
3-amino-N-[2-(2,6-dimethylphenyl)ethyl]propanamide
CID 119326216
1-[3-(dimethylamino)propyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878398
N-[3-(dimethylamino)propyl]-2-(2-formylphenoxy)acetamide
CID 134050472
N-[3-(dimethylamino)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 100727714
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate?
The IUPAC name of [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate (CID 20719038) is [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate.
What is the SMILES notation for [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate?
The canonical SMILES for [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate is CNC(=O)Oc1cccc(C)c1CCC(=O)NCCCN(C)C.
What is the InChIKey of [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate?
The InChIKey is BIJJOVMOLYXUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-13-7-5-8-15(23-17(22)18-2)14(13)9-10-16(21)19-11-6-12-20(3)4/h5,7-8H,6,9-12H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate?
[2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate has a molecular weight of 321.42 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-3-methylphenyl] N-methylcarbamate is sourced from PubChem (CID 20719038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).