tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate

C30H28N4O2 — CID 10480115

IUPACtert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1cncc(-c2ccccc2)c1N
InChIInChI=1S/C30H28N4O2/c1-30(2,3)36-29(35)34(27-19-33-18-26(28(27)32)22-9-5-4-6-10-22)20-21-13-15-23(16-14-21)25-12-8-7-11-24(25)17-31/h4-16,18-19H,20H2,1-3H3,(H2,32,33)
InChIKeyVEXAJBDUUALDGO-UHFFFAOYSA-N
MW476.58 g/mol
LogP6.81
Rot. Bonds5

About tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate

tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate (PubChem CID 10480115) has the molecular formula C30H28N4O2 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
PubChem CID10480115
Molecular FormulaC30H28N4O2
Molecular Weight476.58 g/mol
Exact Mass476.22
IUPAC Nametert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1cncc(-c2ccccc2)c1N
InChIInChI=1S/C30H28N4O2/c1-30(2,3)36-29(35)34(27-19-33-18-26(28(27)32)22-9-5-4-6-10-22)20-21-13-15-23(16-14-21)25-12-8-7-11-24(25)17-31/h4-16,18-19H,20H2,1-3H3,(H2,32,33)
InChIKeyVEXAJBDUUALDGO-UHFFFAOYSA-N
XLogP6.81
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl N-(2-aminophenyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 141278476
methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
CID 67667245
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
2-[4-[[bis[[4-(2-cyanophenyl)phenyl]methyl]amino]methyl]phenyl]benzonitrile
CID 90994167
2-phenylbenzonitrile;urea
CID 162064762
tert-butyl 4-[[4-(2-cyanophenyl)phenyl]methyl]piperazine-1-carboxylate
CID 16740697
[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 18229433
ethyl 3-[butanoyl-[[4-(2-cyanophenyl)phenyl]methyl]amino]-1-methylpyrazole-4-carboxylate
CID 15338344
2-[[4-(2-cyanophenyl)phenyl]methyl-propan-2-ylamino]acetamide
CID 18150302
5-[6-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]pyridine-3-carboxylic acid
CID 11153992
3-[4-(2-cyanophenyl)phenyl]propanoic acid
CID 1394467

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate (CID 10480115) is tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2ccccc2C#N)cc1)c1cncc(-c2ccccc2)c1N.
What is the InChIKey of tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
The InChIKey is VEXAJBDUUALDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2/c1-30(2,3)36-29(35)34(27-19-33-18-26(28(27)32)22-9-5-4-6-10-22)20-21-13-15-23(16-14-21)25-12-8-7-11-24(25)17-31/h4-16,18-19H,20H2,1-3H3,(H2,32,33).
What are the key properties of tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate?
tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate has a molecular weight of 476.58 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-5-phenyl-3-pyridinyl)-N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate is sourced from PubChem (CID 10480115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).