4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide

C26H31N5O4 — CID 59495477

IUPAC4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2cc(OC)c(OC)cc2OCCC)cc1
InChIInChI=1S/C26H31N5O4/c1-4-14-35-21-16-23(34-3)22(33-2)15-20(21)24(26(32)31-30-19-8-6-5-7-9-19)29-18-12-10-17(11-13-18)25(27)28/h5-13,15-16,24,29-30H,4,14H2,1-3H3,(H3,27,28)(H,31,32)
InChIKeyMKTPKYHFDINWQE-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.07
Rot. Bonds12

About 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide

4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide (PubChem CID 59495477) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
PubChem CID59495477
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Name4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2cc(OC)c(OC)cc2OCCC)cc1
InChIInChI=1S/C26H31N5O4/c1-4-14-35-21-16-23(34-3)22(33-2)15-20(21)24(26(32)31-30-19-8-6-5-7-9-19)29-18-12-10-17(11-13-18)25(27)28/h5-13,15-16,24,29-30H,4,14H2,1-3H3,(H3,27,28)(H,31,32)
InChIKeyMKTPKYHFDINWQE-UHFFFAOYSA-N
XLogP4.07
TPSA130.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

acetic acid;3-[[2-[2-(benzylamino)-1-(4-carbamimidoylanilino)-2-oxoethyl]-4,5-dimethoxyphenoxy]methyl]benzoic acid
CID 70282411
2-[2-[2-(4-carbamimidoylanilino)-2-(2-fluoro-4,5-dimethoxyphenyl)acetyl]hydrazinyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 68652252
4-[[1-(3-bromo-4-prop-2-enoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide
CID 59495421
(2S)-2-[[(2R)-2-(2-acetamido-5-methoxy-4-phenylmethoxyphenyl)-2-(4-carbamimidoylanilino)acetyl]amino]-2-phenylacetic acid;acetic acid
CID 70278307
(2S)-2-[[(2R)-2-(4-carbamimidoylanilino)-2-[5-methoxy-2-[(2-phenylacetyl)amino]-4-phenylmethoxyphenyl]acetyl]amino]-2-phenylacetic acid
CID 15461951
4-[[2-[2-(2-bromobenzoyl)hydrazinyl]-1-(2-fluoro-4,5-dimethoxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 11556521
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
CID 22039084
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016
2-(4-carbamimidoylanilino)-2-(4,5-dimethoxy-2-methylphenyl)acetate;hydrochloride
CID 22039403
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
CID 70280828
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide (CID 59495477) is 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNc2ccccc2)c2cc(OC)c(OC)cc2OCCC)cc1.
What is the InChIKey of 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
The InChIKey is MKTPKYHFDINWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-4-14-35-21-16-23(34-3)22(33-2)15-20(21)24(26(32)31-30-19-8-6-5-7-9-19)29-18-12-10-17(11-13-18)25(27)28/h5-13,15-16,24,29-30H,4,14H2,1-3H3,(H3,27,28)(H,31,32).
What are the key properties of 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide?
4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide has a molecular weight of 477.57 g/mol, XLogP of 4.07, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4,5-dimethoxy-2-propoxyphenyl)-2-oxo-2-(2-phenylhydrazinyl)ethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).