tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate

C39H45N5O3 — CID 135906465

IUPACtert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC/N=C1\Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H45N5O3/c1-39(2,3)47-38(46)41-26-14-6-13-25-40-37-43-34-20-12-11-19-33(34)35(27-36(45)42-28-29-15-7-4-8-16-29)44(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,40,43)(H,41,46)(H,42,45)
InChIKeyBMCLTRZPRHKBKB-UHFFFAOYSA-N
MW631.82 g/mol
LogP8.08
Rot. Bonds12

About tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate

tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate (PubChem CID 135906465) has the molecular formula C39H45N5O3 and a molecular weight of 631.82 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate
PubChem CID135906465
Molecular FormulaC39H45N5O3
Molecular Weight631.82 g/mol
Exact Mass631.35
IUPAC Nametert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC/N=C1\Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H45N5O3/c1-39(2,3)47-38(46)41-26-14-6-13-25-40-37-43-34-20-12-11-19-33(34)35(27-36(45)42-28-29-15-7-4-8-16-29)44(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,40,43)(H,41,46)(H,42,45)
InChIKeyBMCLTRZPRHKBKB-UHFFFAOYSA-N
XLogP8.08
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[3-[(N-benzyl-N'-methylcarbamimidoyl)amino]propyl]carbamate
CID 110954938
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
CID 134231665
tert-butyl N-[(4S)-6-(benzylamino)-4-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-5-methyl-6-oxohexyl]carbamate
CID 167167073
tert-butyl N-[3-[(1-oxido-2,4-dihydro-1H-1,2,4-benzotriazin-1-ium-3-ylidene)amino]propyl]carbamate
CID 136649187
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate (CID 135906465) is tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCC/N=C1\Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
The InChIKey is BMCLTRZPRHKBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N5O3/c1-39(2,3)47-38(46)41-26-14-6-13-25-40-37-43-34-20-12-11-19-33(34)35(27-36(45)42-28-29-15-7-4-8-16-29)44(37)32-23-21-31(22-24-32)30-17-9-5-10-18-30/h4-5,7-12,15-24,35H,6,13-14,25-28H2,1-3H3,(H,40,43)(H,41,46)(H,42,45).
What are the key properties of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate has a molecular weight of 631.82 g/mol, XLogP of 8.08, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-(4-phenylphenyl)-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate is sourced from PubChem (CID 135906465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).