benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate

C30H29N3O3 — CID 22978531

IUPACbenzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCCN(Cc1ccncc1)C(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIInChI=1S/C30H29N3O3/c1-2-33(21-23-16-18-31-19-17-23)29(34)28-15-9-8-14-27(28)26-13-7-6-12-25(26)20-32-30(35)36-22-24-10-4-3-5-11-24/h3-19H,2,20-22H2,1H3,(H,32,35)
InChIKeyPCDNVNHKIFMLRZ-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.84
Rot. Bonds9

About benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate

benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate (PubChem CID 22978531) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate
PubChem CID22978531
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Namebenzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate
SMILESCCN(Cc1ccncc1)C(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIInChI=1S/C30H29N3O3/c1-2-33(21-23-16-18-31-19-17-23)29(34)28-15-9-8-14-27(28)26-13-7-6-12-25(26)20-32-30(35)36-22-24-10-4-3-5-11-24/h3-19H,2,20-22H2,1H3,(H,32,35)
InChIKeyPCDNVNHKIFMLRZ-UHFFFAOYSA-N
XLogP5.84
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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6-N-benzyl-6-N-ethyl-2-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
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benzyl N-[[2-[2-[[1-oxo-1-(propan-2-ylamino)-3-pyridin-2-ylpropan-2-yl]carbamoyl]phenyl]phenyl]methyl]carbamate
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2-[2-[[(2-chlorophenyl)methoxycarbonylamino]methyl]phenyl]benzoic acid
CID 23442970
2-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]acetic acid
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benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
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pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate (CID 22978531) is benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate is CCN(Cc1ccncc1)C(=O)c1ccccc1-c1ccccc1CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate?
The InChIKey is PCDNVNHKIFMLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-2-33(21-23-16-18-31-19-17-23)29(34)28-15-9-8-14-27(28)26-13-7-6-12-25(26)20-32-30(35)36-22-24-10-4-3-5-11-24/h3-19H,2,20-22H2,1H3,(H,32,35).
What are the key properties of benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate?
benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate has a molecular weight of 479.58 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[2-[ethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 22978531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).