tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate

C23H29N5O2 — CID 57162552

IUPACtert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C23H29N5O2/c1-23(2,3)30-22(29)25-15-9-14-24-21-27-19-13-8-7-12-18(19)20(28-21)26-16-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyWMZVNVUAKXNTHQ-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.57
Rot. Bonds8

About tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate

tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate (PubChem CID 57162552) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
PubChem CID57162552
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Nametert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1nc(NCc2ccccc2)c2ccccc2n1
InChIInChI=1S/C23H29N5O2/c1-23(2,3)30-22(29)25-15-9-14-24-21-27-19-13-8-7-12-18(19)20(28-21)26-16-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyWMZVNVUAKXNTHQ-UHFFFAOYSA-N
XLogP4.57
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(1,2,4-benzotriazin-3-ylamino)propyl]carbamate
CID 103204542
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[2-[[2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]quinazolin-4-yl]amino]ethyl]carbamate;2,2,2-trifluoroacetic acid
CID 157309221
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
2-[4-[[[2-(butylamino)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
CID 19779310
tert-butyl N-[3-[(4-methoxyquinolin-2-yl)amino]propyl]carbamate
CID 57437795
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[3-(2,1-benzothiazol-3-ylamino)propyl]carbamate
CID 115613159
2-N,4-N-bis(3-phenylpropyl)quinazoline-2,4-diamine
CID 23196584
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
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-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate (CID 57162552) is tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1nc(NCc2ccccc2)c2ccccc2n1.
What is the InChIKey of tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate?
The InChIKey is WMZVNVUAKXNTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-23(2,3)30-22(29)25-15-9-14-24-21-27-19-13-8-7-12-18(19)20(28-21)26-16-17-10-5-4-6-11-17/h4-8,10-13H,9,14-16H2,1-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate?
tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate has a molecular weight of 407.52 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(benzylamino)quinazolin-2-yl]amino]propyl]carbamate is sourced from PubChem (CID 57162552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).