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

C33H41N5O3 — CID 135960710

IUPACtert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC/N=C1\Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C33H41N5O3/c1-33(2,3)41-32(40)35-22-14-6-13-21-34-31-37-28-20-12-11-19-27(28)29(38(31)26-17-9-5-10-18-26)23-30(39)36-24-25-15-7-4-8-16-25/h4-5,7-12,15-20,29H,6,13-14,21-24H2,1-3H3,(H,34,37)(H,35,40)(H,36,39)
InChIKeyVEEAJIJNOVSTTJ-UHFFFAOYSA-N
MW555.72 g/mol
LogP6.42
Rot. Bonds11

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

tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate (PubChem CID 135960710) has the molecular formula C33H41N5O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate
PubChem CID135960710
Molecular FormulaC33H41N5O3
Molecular Weight555.72 g/mol
Exact Mass555.32
IUPAC Nametert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC/N=C1\Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1
InChIInChI=1S/C33H41N5O3/c1-33(2,3)41-32(40)35-22-14-6-13-21-34-31-37-28-20-12-11-19-27(28)29(38(31)26-17-9-5-10-18-26)23-30(39)36-24-25-15-7-4-8-16-25/h4-5,7-12,15-20,29H,6,13-14,21-24H2,1-3H3,(H,34,37)(H,35,40)(H,36,39)
InChIKeyVEEAJIJNOVSTTJ-UHFFFAOYSA-N
XLogP6.42
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 56.42
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'}

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Related Compounds

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CID 23661603
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CID 44567628
CID 44567628
CID 44567629
CID 44567629
CID 25112468
CID 25112468
CID 92135994
CID 92135994
CID 135462545
CID 135462545
CID 25112470
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CID 44416844
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CID 44342044
CID 44342044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate (CID 135960710) is tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate is CC(C)(C)OC(=O)NCCCCC/N=C1\Nc2ccccc2C(CC(=O)NCc2ccccc2)N1c1ccccc1.
What is the InChIKey of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
The InChIKey is VEEAJIJNOVSTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3/c1-33(2,3)41-32(40)35-22-14-6-13-21-34-31-37-28-20-12-11-19-27(28)29(38(31)26-17-9-5-10-18-26)23-30(39)36-24-25-15-7-4-8-16-25/h4-5,7-12,15-20,29H,6,13-14,21-24H2,1-3H3,(H,34,37)(H,35,40)(H,36,39).
What are the key properties of tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate?
tert-butyl N-[5-[[4-[2-(benzylamino)-2-oxoethyl]-3-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 6.42, 11 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-phenyl-1,4-dihydroquinazolin-2-ylidene]amino]pentyl]carbamate is sourced from PubChem (CID 135960710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).