ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate

C22H28N4O3 — CID 70211012

IUPACethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1cccc(CNC(=O)c2cccc(/N=C/NN)c2)c1
InChIInChI=1S/C22H28N4O3/c1-3-18(22(28)29-4-2)12-16-7-5-8-17(11-16)14-24-21(27)19-9-6-10-20(13-19)25-15-26-23/h5-11,13,15,18H,3-4,12,14,23H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyCWRJBVKRXVIBDJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.87
Rot. Bonds10

About ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate

ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate (PubChem CID 70211012) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
PubChem CID70211012
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nameethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1cccc(CNC(=O)c2cccc(/N=C/NN)c2)c1
InChIInChI=1S/C22H28N4O3/c1-3-18(22(28)29-4-2)12-16-7-5-8-17(11-16)14-24-21(27)19-9-6-10-20(13-19)25-15-26-23/h5-11,13,15,18H,3-4,12,14,23H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyCWRJBVKRXVIBDJ-UHFFFAOYSA-N
XLogP2.87
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 131721660
ethyl (2S)-2-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 70082226
2-[2-[1-ethoxy-3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-1-oxopropan-2-yl]phenoxy]acetic acid
CID 174397633
[2-(dimethylamino)-2-oxoethyl] 3-(3,5-dichlorophenyl)-2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]propanoate
CID 70203017
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
2-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22608375
ethyl 2-[[4-methoxy-3-[(3-phenoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 10874221
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
(2S)-2-[benzenesulfonyl-[[3-(hydrazinylmethylideneamino)benzoyl]amino]amino]-3-phenylpropanoic acid
CID 70071027
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765
methyl 3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 70059406
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
CID 67617396

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate (CID 70211012) is ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1cccc(CNC(=O)c2cccc(/N=C/NN)c2)c1.
What is the InChIKey of ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate?
The InChIKey is CWRJBVKRXVIBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-18(22(28)29-4-2)12-16-7-5-8-17(11-16)14-24-21(27)19-9-6-10-20(13-19)25-15-26-23/h5-11,13,15,18H,3-4,12,14,23H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate?
ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate has a molecular weight of 396.49 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate is sourced from PubChem (CID 70211012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).