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

C20H31N3O4 — CID 108921652

IUPACtert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C20H31N3O4/c1-14-7-8-16(13-15(14)2)18(25)22-11-6-10-21-17(24)9-12-23-19(26)27-20(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyOURVQBPYYURFRO-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.45
Rot. Bonds8

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

tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921652) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921652
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
SMILESCc1ccc(C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C20H31N3O4/c1-14-7-8-16(13-15(14)2)18(25)22-11-6-10-21-17(24)9-12-23-19(26)27-20(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,21,24)(H,22,25)(H,23,26)
InChIKeyOURVQBPYYURFRO-UHFFFAOYSA-N
XLogP2.45
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.45
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-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
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-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-[[3-[(3,4-dimethylbenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921378
tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate
CID 58280656
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
tert-butyl N-[3-[2-[[2-(3,4-dimethylphenoxy)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919087
tert-butyl N-[3-[3-[4-(2,6-dimethylphenoxy)butanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921601

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate (CID 108921652) is tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate is Cc1ccc(C(=O)NCCCNC(=O)CCNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is OURVQBPYYURFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-14-7-8-16(13-15(14)2)18(25)22-11-6-10-21-17(24)9-12-23-19(26)27-20(3,4)5/h7-8,13H,6,9-12H2,1-5H3,(H,21,24)(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 2.45, 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-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).