2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile

C27H34N10O2 — CID 172972195

IUPAC2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile
SMILESC=C(N)CCN(CC/C(N)=N/O)c1ccccc1/C(N)=N/O.N#CCCN(CCC#N)c1ccccc1C#N
InChIInChI=1S/C14H22N6O2.C13H12N4/c1-10(15)6-8-20(9-7-13(16)18-21)12-5-3-2-4-11(12)14(17)19-22;14-7-3-9-17(10-4-8-15)13-6-2-1-5-12(13)11-16/h2-5,21-22H,1,6-9,15H2,(H2,16,18)(H2,17,19);1-2,5-6H,3-4,9-10H2
InChIKeyFFVAKEOUORSQAY-UHFFFAOYSA-N
MW530.64 g/mol
LogP2.78
Rot. Bonds13

About 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile

2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile (PubChem CID 172972195) has the molecular formula C27H34N10O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile
PubChem CID172972195
Molecular FormulaC27H34N10O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile
SMILESC=C(N)CCN(CC/C(N)=N/O)c1ccccc1/C(N)=N/O.N#CCCN(CCC#N)c1ccccc1C#N
InChIInChI=1S/C14H22N6O2.C13H12N4/c1-10(15)6-8-20(9-7-13(16)18-21)12-5-3-2-4-11(12)14(17)19-22;14-7-3-9-17(10-4-8-15)13-6-2-1-5-12(13)11-16/h2-5,21-22H,1,6-9,15H2,(H2,16,18)(H2,17,19);1-2,5-6H,3-4,9-10H2
InChIKeyFFVAKEOUORSQAY-UHFFFAOYSA-N
XLogP2.78
TPSA221.09 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-aminobut-3-enyl-(3-amino-3-hydroxyiminopropyl)amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile
CID 123323882
2-[bis[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide
CID 173487868
2-[bis(2-cyanoethyl)amino]benzonitrile
CID 59557664
2-[2-cyanoethyl(3-iminobutyl)amino]benzonitrile
CID 143800390
2-[ethyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 43268814
3-[2-cyano-N-[2-(dimethylamino)ethyl]anilino]propanoic acid
CID 82319824
2-[2-(dimethylamino)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 55226951
3-[N-(carboxymethyl)-2-cyanoanilino]propanoic acid
CID 82317017
2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 55125536
2-[butyl(2-hydroxyethyl)amino]benzonitrile
CID 61448491
N'-amino-2-cyanobenzenecarboximidamide
CID 66986698
2-[ethyl(propyl)amino]benzonitrile
CID 43268868

Frequently Asked Questions

What is the IUPAC name of 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile?
The IUPAC name of 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile (CID 172972195) is 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile.
What is the SMILES notation for 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile?
The canonical SMILES for 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile is C=C(N)CCN(CC/C(N)=N/O)c1ccccc1/C(N)=N/O.N#CCCN(CCC#N)c1ccccc1C#N.
What is the InChIKey of 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile?
The InChIKey is FFVAKEOUORSQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O2.C13H12N4/c1-10(15)6-8-20(9-7-13(16)18-21)12-5-3-2-4-11(12)14(17)19-22;14-7-3-9-17(10-4-8-15)13-6-2-1-5-12(13)11-16/h2-5,21-22H,1,6-9,15H2,(H2,16,18)(H2,17,19);1-2,5-6H,3-4,9-10H2.
What are the key properties of 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile?
2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile has a molecular weight of 530.64 g/mol, XLogP of 2.78, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-aminobut-3-enyl-[(3Z)-3-amino-3-hydroxyiminopropyl]amino]-N'-hydroxybenzenecarboximidamide;2-[bis(2-cyanoethyl)amino]benzonitrile is sourced from PubChem (CID 172972195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).