(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide

C24H31N5O — CID 167297944

IUPAC(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide
SMILES[H]/N=C/c1cc(NC(/C=C\C)=N/C(=C)c2cccc(OCCNC(C)C)c2)ccc1N
InChIInChI=1S/C24H31N5O/c1-5-7-24(29-21-10-11-23(26)20(14-21)16-25)28-18(4)19-8-6-9-22(15-19)30-13-12-27-17(2)3/h5-11,14-17,25,27H,4,12-13,26H2,1-3H3,(H,28,29)/b7-5-,25-16+
InChIKeyCGFGPVFOQJBRFY-AQBSLWAFSA-N
MW405.55 g/mol
LogP4.70
Rot. Bonds10

About (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide

(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide (PubChem CID 167297944) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide
PubChem CID167297944
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide
SMILES[H]/N=C/c1cc(NC(/C=C\C)=N/C(=C)c2cccc(OCCNC(C)C)c2)ccc1N
InChIInChI=1S/C24H31N5O/c1-5-7-24(29-21-10-11-23(26)20(14-21)16-25)28-18(4)19-8-6-9-22(15-19)30-13-12-27-17(2)3/h5-11,14-17,25,27H,4,12-13,26H2,1-3H3,(H,28,29)/b7-5-,25-16+
InChIKeyCGFGPVFOQJBRFY-AQBSLWAFSA-N
XLogP4.70
TPSA95.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(4-amino-3-methanimidoylphenyl)carbamate
CID 167447123
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine
CID 167157728
3-[2-(4-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103254857
3-(3-ethoxyphenoxy)-N-propan-2-ylpropan-1-amine
CID 2296967
(3Z)-1-(4-amino-3-methanimidoylphenyl)-3-[amino-[6-(methylamino)-2-pyridinyl]methylidene]urea
CID 167446892
2-[3-[4-(4-amino-3-methanimidoylanilino)-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 123151554
3-[2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethoxy]benzoic acid
CID 103260045
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
N-[2-[2-(3-chlorophenoxy)ethoxy]ethyl]propan-2-amine
CID 2280848
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
3-(4-amino-3-methanimidoylphenyl)-N-[2-amino-1-(3-methoxyphenyl)ethyl]benzamide
CID 146209145

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide?
The IUPAC name of (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide (CID 167297944) is (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide.
What is the SMILES notation for (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide?
The canonical SMILES for (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide is [H]/N=C/c1cc(NC(/C=C\C)=N/C(=C)c2cccc(OCCNC(C)C)c2)ccc1N.
What is the InChIKey of (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide?
The InChIKey is CGFGPVFOQJBRFY-AQBSLWAFSA-N. The full InChI is InChI=1S/C24H31N5O/c1-5-7-24(29-21-10-11-23(26)20(14-21)16-25)28-18(4)19-8-6-9-22(15-19)30-13-12-27-17(2)3/h5-11,14-17,25,27H,4,12-13,26H2,1-3H3,(H,28,29)/b7-5-,25-16+.
What are the key properties of (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide?
(Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide has a molecular weight of 405.55 g/mol, XLogP of 4.70, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-methanimidoylphenyl)-N'-[1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]ethenyl]but-2-enimidamide is sourced from PubChem (CID 167297944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).