tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate

C22H27N3O2 — CID 11291507

IUPACtert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H27N3O2/c1-22(2,3)27-21(26)24-15-9-8-14-23-20-16-10-4-6-12-18(16)25-19-13-7-5-11-17(19)20/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyJPIUWGUZEPGOIJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.10
Rot. Bonds6

About tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate

tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate (PubChem CID 11291507) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
PubChem CID11291507
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Nametert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H27N3O2/c1-22(2,3)27-21(26)24-15-9-8-14-23-20-16-10-4-6-12-18(16)25-19-13-7-5-11-17(19)20/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyJPIUWGUZEPGOIJ-UHFFFAOYSA-N
XLogP5.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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-(acridin-9-ylamino)butyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 10963962
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
CID 57162552
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentylamino]propan-2-yl]carbamate
CID 177378434
tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
2,2-dimethyl-N-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]propanamide
CID 24799949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate (CID 11291507) is tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate is CC(C)(C)OC(=O)NCCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate?
The InChIKey is JPIUWGUZEPGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-22(2,3)27-21(26)24-15-9-8-14-23-20-16-10-4-6-12-18(16)25-19-13-7-5-11-17(19)20/h4-7,10-13H,8-9,14-15H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate?
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate has a molecular weight of 365.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate is sourced from PubChem (CID 11291507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).