tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate

C21H26N4O4 — CID 3874663

IUPACtert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NN=Cc1ccncc1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-18(15-28-14-17-7-5-4-6-8-17)19(26)25-23-13-16-9-11-22-12-10-16/h4-13,18H,14-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPYNMRCMXLUZNQJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.64
Rot. Bonds8

About tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate

tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate (PubChem CID 3874663) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
PubChem CID3874663
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NN=Cc1ccncc1
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-18(15-28-14-17-7-5-4-6-8-17)19(26)25-23-13-16-9-11-22-12-10-16/h4-13,18H,14-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPYNMRCMXLUZNQJ-UHFFFAOYSA-N
XLogP2.64
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126003572
tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 4259497
tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 137127379
tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 137120628
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126010427
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126000264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate (CID 3874663) is tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(COCc1ccccc1)C(=O)NN=Cc1ccncc1.
What is the InChIKey of tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?
The InChIKey is PYNMRCMXLUZNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(27)24-18(15-28-14-17-7-5-4-6-8-17)19(26)25-23-13-16-9-11-22-12-10-16/h4-13,18H,14-15H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate has a molecular weight of 398.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 3874663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).