tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate

C26H32N2O3 — CID 102371145

IUPACtert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)CCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)28-17-9-8-16-27-24(29)15-14-23-21-12-6-4-10-19(21)18-20-11-5-7-13-22(20)23/h4-7,10-13,18H,8-9,14-17H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQSOHHPPVEWJOHR-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.35
Rot. Bonds8

About tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate

tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate (PubChem CID 102371145) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
PubChem CID102371145
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nametert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)CCc1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)28-17-9-8-16-27-24(29)15-14-23-21-12-6-4-10-19(21)18-20-11-5-7-13-22(20)23/h4-7,10-13,18H,8-9,14-17H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyQSOHHPPVEWJOHR-UHFFFAOYSA-N
XLogP5.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[4-aminobutyl(anthracen-9-ylmethyl)amino]butyl]carbamate
CID 11385381
tert-butyl N-[4-(anthracen-9-ylmethylamino)butyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11489722
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[4-[(2-naphthalen-2-ylacetyl)amino]butyl]carbamate
CID 19989025
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
N-(anthracen-9-ylmethyl)octan-1-amine;(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 131744334
anthracen-9-ylmethyl N-[6-[[16-hydroxy-4-[12-hydroxy-9,9-bis(3-hydroxypropyl)dodecyl]-4-[11-hydroxy-8,8-bis(3-hydroxypropyl)undecyl]-13-(2-hydroxyethyl)-13-(3-hydroxypropyl)hexadecanoyl]amino]hexyl]carbamate
CID 59722402
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate (CID 102371145) is tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)CCc1c2ccccc2cc2ccccc12.
What is the InChIKey of tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate?
The InChIKey is QSOHHPPVEWJOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-26(2,3)31-25(30)28-17-9-8-16-27-24(29)15-14-23-21-12-6-4-10-19(21)18-20-11-5-7-13-22(20)23/h4-7,10-13,18H,8-9,14-17H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate?
tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate has a molecular weight of 420.55 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-anthracen-9-ylpropanoylamino)butyl]carbamate is sourced from PubChem (CID 102371145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).