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

C31H31N3O5 — CID 140618549

IUPACtert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)ccc1Oc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cn1
InChIInChI=1S/C31H31N3O5/c1-21-19-24(34(5)30(36)39-31(2,3)4)14-17-27(21)38-28-18-13-23(20-32-28)33-29(35)22-11-15-26(16-12-22)37-25-9-7-6-8-10-25/h6-20H,1-5H3,(H,33,35)
InChIKeyYGSHZPZYVLRKOA-UHFFFAOYSA-N
MW525.61 g/mol
LogP7.60
Rot. Bonds7

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

tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate (PubChem CID 140618549) has the molecular formula C31H31N3O5 and a molecular weight of 525.61 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate
PubChem CID140618549
Molecular FormulaC31H31N3O5
Molecular Weight525.61 g/mol
Exact Mass525.23
IUPAC Nametert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)ccc1Oc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cn1
InChIInChI=1S/C31H31N3O5/c1-21-19-24(34(5)30(36)39-31(2,3)4)14-17-27(21)38-28-18-13-23(20-32-28)33-29(35)22-11-15-26(16-12-22)37-25-9-7-6-8-10-25/h6-20H,1-5H3,(H,33,35)
InChIKeyYGSHZPZYVLRKOA-UHFFFAOYSA-N
XLogP7.60
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.61
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]-4-phenoxybenzamide
CID 173468677
N-[6-(dimethylamino)-3-pyridinyl]-4-phenoxybenzamide
CID 30273384
N-[6-(4-chloro-2-methylphenoxy)-3-pyridinyl]naphthalene-2-carboxamide
CID 18419514
N-[6-(2,5-dimethylphenoxy)-3-pyridinyl]-4-methoxybenzamide
CID 42691206
4-(dimethylamino)-N-(2-phenoxypyrimidin-5-yl)benzamide
CID 122302379
[5-[(3,4-dichlorobenzoyl)amino]-2-pyridinyl] N-methyl-N-phenylcarbamate
CID 11316000
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
2-[[6-(4-tert-butylphenoxy)-3-pyridinyl]carbamoyl]benzoic acid
CID 2814281
N-[4-(diethylamino)phenyl]-4-phenoxybenzamide
CID 7900350
N-[6-(2,4-dichlorophenoxy)-3-pyridinyl]-4-methylbenzamide
CID 40541033
N-[4-(2-methoxyethoxy)phenyl]-6-phenoxypyridine-3-carboxamide
CID 87001108
N-[6-(4-phenoxyanilino)-3-pyridinyl]benzamide
CID 113021208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate (CID 140618549) is tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)ccc1Oc1ccc(NC(=O)c2ccc(Oc3ccccc3)cc2)cn1.
What is the InChIKey of tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate?
The InChIKey is YGSHZPZYVLRKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O5/c1-21-19-24(34(5)30(36)39-31(2,3)4)14-17-27(21)38-28-18-13-23(20-32-28)33-29(35)22-11-15-26(16-12-22)37-25-9-7-6-8-10-25/h6-20H,1-5H3,(H,33,35).
What are the key properties of tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate?
tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate has a molecular weight of 525.61 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-methyl-4-[[5-[(4-phenoxybenzoyl)amino]-2-pyridinyl]oxy]phenyl]carbamate is sourced from PubChem (CID 140618549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).