benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate

C21H25N3O4 — CID 18525446

IUPACbenzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-19(25)23-13-15-9-11-17(12-10-15)18(22)24-20(26)27-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyOZNDDRXXDJXMPL-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.75
Rot. Bonds5

About benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate

benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate (PubChem CID 18525446) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
PubChem CID18525446
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-19(25)23-13-15-9-11-17(12-10-15)18(22)24-20(26)27-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,23,25)(H2,22,24,26)
InChIKeyOZNDDRXXDJXMPL-UHFFFAOYSA-N
XLogP3.75
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;benzyl N-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzenecarboximidoyl]carbamate
CID 158444700
benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 162614039
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853
benzyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 19350662
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid
CID 142057141
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
benzyl N-[[4-(methylcarbamoyl)phenyl]methyl]carbamate
CID 1480002
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate (CID 18525446) is benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate is CC(C)(C)OC(=O)NCc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate?
The InChIKey is OZNDDRXXDJXMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)28-19(25)23-13-15-9-11-17(12-10-15)18(22)24-20(26)27-14-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,23,25)(H2,22,24,26).
What are the key properties of benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 18525446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).