tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate

C23H24N4O3 — CID 166833071

IUPACtert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)c1
InChIInChI=1S/C23H24N4O3/c1-23(2,3)30-22(29)27-20-6-4-5-16(15-20)21(28)26-18-9-7-17(8-10-18)25-19-11-13-24-14-12-19/h4-15H,1-3H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyDHITXHUGQXZROK-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate (PubChem CID 166833071) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
PubChem CID166833071
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Nametert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)c1
InChIInChI=1S/C23H24N4O3/c1-23(2,3)30-22(29)27-20-6-4-5-16(15-20)21(28)26-18-9-7-17(8-10-18)25-19-11-13-24-14-12-19/h4-15H,1-3H3,(H,24,25)(H,26,28)(H,27,29)
InChIKeyDHITXHUGQXZROK-UHFFFAOYSA-N
XLogP5.42
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
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[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
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tert-butyl N-[4-[(3-hydroxybenzoyl)amino]phenyl]carbamate
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tert-butyl N-[3-[[4-(thiadiazol-4-yl)phenyl]carbamoyl]phenyl]carbamate
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tert-butyl N-[4-[(3-iodophenyl)carbamoyl]phenyl]carbamate
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tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
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3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 6951350
2-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]propanoic acid
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tert-butyl N-[3-[[2,6-di(propan-2-yl)phenyl]carbamoyl]phenyl]carbamate
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tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate (CID 166833071) is tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3ccncc3)cc2)c1.
What is the InChIKey of tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate?
The InChIKey is DHITXHUGQXZROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-23(2,3)30-22(29)27-20-6-4-5-16(15-20)21(28)26-18-9-7-17(8-10-18)25-19-11-13-24-14-12-19/h4-15H,1-3H3,(H,24,25)(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 404.47 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 166833071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).