ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate

C21H24N4O4 — CID 19076737

IUPACethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-3-29-21(27)18-11-17(18)16-8-7-15(10-19(16)28-2)25-20(26)13-5-4-6-14(9-13)23-12-24-22/h4-10,12,17-18H,3,11,22H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyYRXPIHYBMIFKRP-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.74
Rot. Bonds8

About ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate

ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate (PubChem CID 19076737) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate
PubChem CID19076737
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1OC
InChIInChI=1S/C21H24N4O4/c1-3-29-21(27)18-11-17(18)16-8-7-15(10-19(16)28-2)25-20(26)13-5-4-6-14(9-13)23-12-24-22/h4-10,12,17-18H,3,11,22H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyYRXPIHYBMIFKRP-UHFFFAOYSA-N
XLogP2.74
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
(2S)-2-acetamido-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70071604
ethyl 2-[[3-[[[3-(hydrazinylmethylideneamino)benzoyl]amino]methyl]phenyl]methyl]butanoate
CID 70211012
3-azido-N-(3,4-dimethoxyphenyl)benzamide
CID 152729082
3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2-hydroxy-4-methoxyphenyl]propanoic acid
CID 70062293
(2S)-2-(3,3-dimethylbutanoylamino)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]propanoic acid
CID 70073147
3-[3-(hydrazinylmethylideneamino)phenyl]-4-oxo-2-phenylhex-2-enoic acid
CID 67617396
3-bromo-N-(4-bromo-3-methoxyphenyl)benzamide
CID 79421204
methyl 3-[3-[[2-[[3-(hydrazinylmethylideneamino)benzoyl]amino]acetyl]amino]-2H-thiophen-3-yl]propanoate
CID 70060363
3-N-cyclopropyl-1-N-(3,4-dimethoxyphenyl)benzene-1,3-dicarboxamide
CID 109050802
ethyl [4-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930567
N-[3-amino-4-(diethylamino)phenyl]-3-methoxybenzamide
CID 91676464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate (CID 19076737) is ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate is CCOC(=O)C1CC1c1ccc(NC(=O)c2cccc(/N=C/NN)c2)cc1OC.
What is the InChIKey of ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate?
The InChIKey is YRXPIHYBMIFKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-29-21(27)18-11-17(18)16-8-7-15(10-19(16)28-2)25-20(26)13-5-4-6-14(9-13)23-12-24-22/h4-10,12,17-18H,3,11,22H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate?
ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]-2-methoxyphenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 19076737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).