tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate

C19H29N3O4 — CID 108921542

IUPACtert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29N3O4/c1-14-6-8-15(9-7-14)17(24)21-12-5-11-20-16(23)10-13-22-18(25)26-19(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyNSCGKMZSTLKOLY-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.15
Rot. Bonds8

About tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921542) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921542
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Nametert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29N3O4/c1-14-6-8-15(9-7-14)17(24)21-12-5-11-20-16(23)10-13-22-18(25)26-19(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyNSCGKMZSTLKOLY-UHFFFAOYSA-N
XLogP2.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.15
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-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-[[2-[(4-methylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920777
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate (CID 108921542) is tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate is Cc1ccc(C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is NSCGKMZSTLKOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-14-6-8-15(9-7-14)17(24)21-12-5-11-20-16(23)10-13-22-18(25)26-19(2,3)4/h6-9H,5,10-13H2,1-4H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 363.46 g/mol, XLogP of 2.15, 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-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).