methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate

C21H26N6O3 — CID 91129864

IUPACmethyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate
SMILESCO/C(N)=N\CCCCNC(=O)c1ccc(/C=N\Nc2ccc(C(C)=O)cn2)cc1
InChIInChI=1S/C21H26N6O3/c1-15(28)18-9-10-19(25-14-18)27-26-13-16-5-7-17(8-6-16)20(29)23-11-3-4-12-24-21(22)30-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,22,24)(H,23,29)(H,25,27)/b26-13-
InChIKeyCDNKXSWWVWYQLN-ZMFRSBBQSA-N
MW410.48 g/mol
LogP2.20
Rot. Bonds10

About methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate

methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate (PubChem CID 91129864) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate.

Molecular Properties

Compound Namemethyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate
PubChem CID91129864
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Namemethyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate
SMILESCO/C(N)=N\CCCCNC(=O)c1ccc(/C=N\Nc2ccc(C(C)=O)cn2)cc1
InChIInChI=1S/C21H26N6O3/c1-15(28)18-9-10-19(25-14-18)27-26-13-16-5-7-17(8-6-16)20(29)23-11-3-4-12-24-21(22)30-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,22,24)(H,23,29)(H,25,27)/b26-13-
InChIKeyCDNKXSWWVWYQLN-ZMFRSBBQSA-N
XLogP2.20
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate with MolForge

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Related Compounds

N-heptyl-6-[2-[[4-(hexylcarbamoyl)phenyl]methylidene]hydrazinyl]pyridine-3-carboxamide
CID 118332905
6-[(4-formylbenzoyl)amino]hexyl methyl phosphate;methane;methyl 6-[[4-[(E)-[[5-(pentylcarbamoyl)-2-pyridinyl]hydrazinylidene]methyl]benzoyl]amino]hexyl phosphate;pentan-1-amine;N-pentyl-6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carboxamide;1-[6-(2-propan-2-ylidenehydrazinyl)-3-pyridinyl]ethanone
CID 172921620
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
N-(6-hydroxyhexyl)-6-(2-propan-2-ylidenehydrazinyl)pyridine-3-carboxamide
CID 89063545
CID 58299485
CID 58299485
6-(butylamino)-N-(3-methoxypropyl)pyridine-3-carboxamide
CID 109151550
6-(4-acetylanilino)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154486
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
3-[(4-acetylbenzoyl)amino]propylcarbamic acid
CID 130234189
6-(methylamino)-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 115522150
2-[[[5-[3-[methyl-[4-(pyridine-3-carbonylamino)butyl]amino]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 59643813

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate?
The IUPAC name of methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate (CID 91129864) is methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate.
What is the SMILES notation for methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate?
The canonical SMILES for methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate is CO/C(N)=N\CCCCNC(=O)c1ccc(/C=N\Nc2ccc(C(C)=O)cn2)cc1.
What is the InChIKey of methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate?
The InChIKey is CDNKXSWWVWYQLN-ZMFRSBBQSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-15(28)18-9-10-19(25-14-18)27-26-13-16-5-7-17(8-6-16)20(29)23-11-3-4-12-24-21(22)30-2/h5-10,13-14H,3-4,11-12H2,1-2H3,(H2,22,24)(H,23,29)(H,25,27)/b26-13-.
What are the key properties of methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate?
methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate has a molecular weight of 410.48 g/mol, XLogP of 2.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-[[4-[(Z)-[(5-acetyl-2-pyridinyl)hydrazinylidene]methyl]benzoyl]amino]butyl]carbamimidate is sourced from PubChem (CID 91129864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).