tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate

C29H34N6O5 — CID 58919884

IUPACtert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccn1
InChIInChI=1S/C29H34N6O5/c1-29(2,3)40-28(38)35-17-15-34(16-18-35)25-8-6-5-7-23(25)33-27(37)32-20-9-11-21(12-10-20)39-22-13-14-31-24(19-22)26(36)30-4/h5-14,19H,15-18H2,1-4H3,(H,30,36)(H2,32,33,37)
InChIKeyPOHGCTFPPUJFEA-UHFFFAOYSA-N
MW546.63 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate (PubChem CID 58919884) has the molecular formula C29H34N6O5 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
PubChem CID58919884
Molecular FormulaC29H34N6O5
Molecular Weight546.63 g/mol
Exact Mass546.26
IUPAC Nametert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccn1
InChIInChI=1S/C29H34N6O5/c1-29(2,3)40-28(38)35-17-15-34(16-18-35)25-8-6-5-7-23(25)33-27(37)32-20-9-11-21(12-10-20)39-22-13-14-31-24(19-22)26(36)30-4/h5-14,19H,15-18H2,1-4H3,(H,30,36)(H2,32,33,37)
InChIKeyPOHGCTFPPUJFEA-UHFFFAOYSA-N
XLogP4.93
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-amino-3-[3-[4-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]-5-piperazin-1-yl-2-(trifluoromethyl)phenyl]propyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 149001346
N-methyl-4-[4-[(2-methylphenyl)carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 56931255
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791
4-[4-[(3-fluorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 131953290
tert-butyl 4-[4-[(2-methylsulfanylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449605
4-[4-[(3-chlorophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002051
4-[4-[(3-cyanophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 118002070
N-methyl-4-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143505922
N-methyl-4-[4-[[3-(2,3,3-trifluorobutan-2-yl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 157417733
4-[4-[[2-hydroxy-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919812
4-[4-(2H-benzotriazol-5-ylcarbamoylamino)phenoxy]-N-methylpyridine-2-carboxamide
CID 10318982
4-[4-[(2-fluoro-5-iodophenyl)carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 138743251

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate (CID 58919884) is tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate is CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccccc3N3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccn1.
What is the InChIKey of tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is POHGCTFPPUJFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5/c1-29(2,3)40-28(38)35-17-15-34(16-18-35)25-8-6-5-7-23(25)33-27(37)32-20-9-11-21(12-10-20)39-22-13-14-31-24(19-22)26(36)30-4/h5-14,19H,15-18H2,1-4H3,(H,30,36)(H2,32,33,37).
What are the key properties of tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 58919884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).