benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane

C26H37N5O3 — CID 143688662

IUPACbenzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC.[H]/N=C\C=N/Nc1ccccc1C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H25N5O3.2C2H6/c23-11-12-24-25-20-10-5-4-9-19(20)21(28)26-13-6-14-27(16-15-26)22(29)30-17-18-7-2-1-3-8-18;2*1-2/h1-5,7-12,23,25H,6,13-17H2;2*1-2H3/b23-11-,24-12-;;
InChIKeyKGCVRGIYCOVXSR-JNTIRPJYSA-N
MW467.61 g/mol
LogP5.27
Rot. Bonds6

About benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane

benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane (PubChem CID 143688662) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane
PubChem CID143688662
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Namebenzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane
SMILESCC.CC.[H]/N=C\C=N/Nc1ccccc1C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C22H25N5O3.2C2H6/c23-11-12-24-25-20-10-5-4-9-19(20)21(28)26-13-6-14-27(16-15-26)22(29)30-17-18-7-2-1-3-8-18;2*1-2/h1-5,7-12,23,25H,6,13-17H2;2*1-2H3/b23-11-,24-12-;;
InChIKeyKGCVRGIYCOVXSR-JNTIRPJYSA-N
XLogP5.27
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.27
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

benzyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568153
2-[4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepan-1-yl]-5-methyl-3H-quinazolin-4-one
CID 145233995
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-iodobenzoyl)piperazine-1-carboxylate
CID 108567896
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 110798888
[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]phenyl]-[(3R)-3-[[6-(trifluoromethyl)pyridazin-3-yl]amino]piperidin-1-yl]methanone
CID 134503503
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17119641
ethyl 4-[2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]benzoyl]piperazine-1-carboxylate
CID 172977826
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane?
The IUPAC name of benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane (CID 143688662) is benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane.
What is the SMILES notation for benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane?
The canonical SMILES for benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane is CC.CC.[H]/N=C\C=N/Nc1ccccc1C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane?
The InChIKey is KGCVRGIYCOVXSR-JNTIRPJYSA-N. The full InChI is InChI=1S/C22H25N5O3.2C2H6/c23-11-12-24-25-20-10-5-4-9-19(20)21(28)26-13-6-14-27(16-15-26)22(29)30-17-18-7-2-1-3-8-18;2*1-2/h1-5,7-12,23,25H,6,13-17H2;2*1-2H3/b23-11-,24-12-;;.
What are the key properties of benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane?
benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane has a molecular weight of 467.61 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]-1,4-diazepane-1-carboxylate;ethane is sourced from PubChem (CID 143688662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).