(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid

C15H22N4O4 — CID 175673139

IUPAC(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid
SMILESNC(N)=NCCCCNC(=O)/C=C/c1ccc(O)cc1.O=CO
InChIInChI=1S/C14H20N4O2.CH2O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11;2-1-3/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18);1H,(H,2,3)/b8-5+;
InChIKeyUIUIZXBROWLFFN-HAAWTFQLSA-N
MW322.37 g/mol
LogP0.28
Rot. Bonds7

About (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid

(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid (PubChem CID 175673139) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid.

Molecular Properties

Compound Name(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid
PubChem CID175673139
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid
SMILESNC(N)=NCCCCNC(=O)/C=C/c1ccc(O)cc1.O=CO
InChIInChI=1S/C14H20N4O2.CH2O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11;2-1-3/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18);1H,(H,2,3)/b8-5+;
InChIKeyUIUIZXBROWLFFN-HAAWTFQLSA-N
XLogP0.28
TPSA151.03 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxyphenyl)-N-[4-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propylamino]butyl]prop-2-enamide
CID 73190496
(2R,3S)-N-[4-(diaminomethylideneamino)butyl]-5-[3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 91565318
N-butyl-3-(4-hydroxyphenyl)prop-2-enamide
CID 56978455
8-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]octylazanium chloride
CID 11045649
methyl 5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 24864116
(E)-N-[4-(diaminomethylideneamino)butyl]-3-[(2R)-3-[[4-(diaminomethylideneamino)butylamino]-hydroxymethyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 142846717
(2R,3R)-N-[4-(1-aminoethenylamino)butyl]-5-[(E)-3-[4-(diaminomethylideneamino)butylamino]-3-oxoprop-1-enyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 152991950
(E)-N-(4-aminobutyl)-3-(4-aminophenyl)prop-2-enamide
CID 113290885
(E)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]-3-phenylprop-2-enamide
CID 171647487
(Z)-N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]but-2-enediamide
CID 10667690
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
2-amino-5-(diaminomethylideneamino)pentanoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 67565131

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid?
The IUPAC name of (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid (CID 175673139) is (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid.
What is the SMILES notation for (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid?
The canonical SMILES for (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid is NC(N)=NCCCCNC(=O)/C=C/c1ccc(O)cc1.O=CO.
What is the InChIKey of (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid?
The InChIKey is UIUIZXBROWLFFN-HAAWTFQLSA-N. The full InChI is InChI=1S/C14H20N4O2.CH2O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11;2-1-3/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18);1H,(H,2,3)/b8-5+;.
What are the key properties of (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid?
(E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid has a molecular weight of 322.37 g/mol, XLogP of 0.28, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide;formic acid is sourced from PubChem (CID 175673139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).