benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate

C20H20N6O4 — CID 71477342

IUPACbenzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc(CNC(=O)OCc2ccccc2)nn1)OCc1ccccc1
InChIInChI=1S/C20H20N6O4/c27-19(29-13-15-7-3-1-4-8-15)21-11-17-23-25-18(26-24-17)12-22-20(28)30-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,21,27)(H,22,28)
InChIKeyRPOXDYJXPHKRJH-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.12
Rot. Bonds8

About benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate

benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate (PubChem CID 71477342) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
PubChem CID71477342
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Namebenzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
SMILESO=C(NCc1nnc(CNC(=O)OCc2ccccc2)nn1)OCc1ccccc1
InChIInChI=1S/C20H20N6O4/c27-19(29-13-15-7-3-1-4-8-15)21-11-17-23-25-18(26-24-17)12-22-20(28)30-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,21,27)(H,22,28)
InChIKeyRPOXDYJXPHKRJH-UHFFFAOYSA-N
XLogP2.12
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
benzyl N-[(5-amino-4-phenylpyrimidin-2-yl)methyl]carbamate
CID 122609184
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-(furan-2-ylmethyl)carbamate
CID 10220238

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate (CID 71477342) is benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate is O=C(NCc1nnc(CNC(=O)OCc2ccccc2)nn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate?
The InChIKey is RPOXDYJXPHKRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O4/c27-19(29-13-15-7-3-1-4-8-15)21-11-17-23-25-18(26-24-17)12-22-20(28)30-14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,21,27)(H,22,28).
What are the key properties of benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate?
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate has a molecular weight of 408.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate is sourced from PubChem (CID 71477342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).