tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate

C18H27N3O4 — CID 108918762

IUPACtert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
SMILESCc1cccc(C(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O4/c1-13-7-5-8-14(11-13)16(23)20-10-6-9-19-15(22)12-21-17(24)25-18(2,3)4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyLGQOVBJJJOQVMD-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.76
Rot. Bonds7

About tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate (PubChem CID 108918762) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
PubChem CID108918762
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
SMILESCc1cccc(C(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H27N3O4/c1-13-7-5-8-14(11-13)16(23)20-10-6-9-19-15(22)12-21-17(24)25-18(2,3)4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyLGQOVBJJJOQVMD-UHFFFAOYSA-N
XLogP1.76
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[2-[2-[(3-hydroxybenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537178
tert-butyl N-[2-[2-[(3-methylbenzoyl)amino]anilino]-2-oxoethyl]carbamate
CID 108917372
tert-butyl N-[2-[3-[(3,5-dimethoxybenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918698
3-methyl-N-[2-oxo-2-(3-phenoxypropylamino)ethyl]benzamide
CID 51241490
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
tert-butyl N-[2-[3-[(2-chlorobenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918701
tert-butyl N-[2-[3-[[2-(2-fluorophenyl)acetyl]amino]propylamino]-2-oxoethyl]carbamate
CID 108918808
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]carbamate
CID 24533397
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate (CID 108918762) is tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate is Cc1cccc(C(=O)NCCCNC(=O)CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
The InChIKey is LGQOVBJJJOQVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-13-7-5-8-14(11-13)16(23)20-10-6-9-19-15(22)12-21-17(24)25-18(2,3)4/h5,7-8,11H,6,9-10,12H2,1-4H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 108918762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).