tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate

C18H27N3O4 — CID 108921630

IUPACtert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-13-10-15(22)19-11-7-12-20-16(23)14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyKSDFTXNKQIMHNZ-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.84
Rot. Bonds8

About tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate

tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate (PubChem CID 108921630) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
PubChem CID108921630
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccccc1
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-13-10-15(22)19-11-7-12-20-16(23)14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,22)(H,20,23)(H,21,24)
InChIKeyKSDFTXNKQIMHNZ-UHFFFAOYSA-N
XLogP1.84
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.84
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-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921611
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
N-[3-oxo-3-(pentylamino)propyl]benzamide
CID 17154443
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[3-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921699
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate (CID 108921630) is tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate?
The InChIKey is KSDFTXNKQIMHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(24)21-13-10-15(22)19-11-7-12-20-16(23)14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,19,22)(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate?
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate is sourced from PubChem (CID 108921630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).