(Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile

C12H20N4O — CID 163410689

IUPAC(Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile
SMILESC=CCN/C=C(/C#N)N(N)CC(=O)CCCC
InChIInChI=1S/C12H20N4O/c1-3-5-6-12(17)10-16(14)11(8-13)9-15-7-4-2/h4,9,15H,2-3,5-7,10,14H2,1H3/b11-9-
InChIKeyAAFGMGAHGFCQCL-LUAWRHEFSA-N
MW236.32 g/mol
LogP1.06
Rot. Bonds9

About (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile

(Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile (PubChem CID 163410689) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile
PubChem CID163410689
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name(Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile
SMILESC=CCN/C=C(/C#N)N(N)CC(=O)CCCC
InChIInChI=1S/C12H20N4O/c1-3-5-6-12(17)10-16(14)11(8-13)9-15-7-4-2/h4,9,15H,2-3,5-7,10,14H2,1H3/b11-9-
InChIKeyAAFGMGAHGFCQCL-LUAWRHEFSA-N
XLogP1.06
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-prop-2-enylpent-1-en-1-amine
CID 174914836
N-[(Z)-2-amino-1,2-dicyanoethenyl]pentanamide
CID 10704573
(Z)-2-cyano-N-(2-methoxyethyl)-3-(prop-2-enylamino)prop-2-enamide
CID 108833377
hexadec-15-en-5-one
CID 91482743
(Z)-2-cyano-3-(pentylamino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861176
N-butylpentanehydrazide
CID 22613544
1-pentyl-3-prop-2-enyl-1-sulfanylurea
CID 88764392
N-prop-2-enyloctanamide
CID 4071942
(Z)-N-acetyl-N-(4-aminophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108818688
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(prop-2-enylamino)prop-2-enenitrile
CID 108841178
N-(2-cyanopropan-2-yl)pentanamide
CID 60966959
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile?
The IUPAC name of (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile (CID 163410689) is (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile is C=CCN/C=C(/C#N)N(N)CC(=O)CCCC.
What is the InChIKey of (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile?
The InChIKey is AAFGMGAHGFCQCL-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-5-6-12(17)10-16(14)11(8-13)9-15-7-4-2/h4,9,15H,2-3,5-7,10,14H2,1H3/b11-9-.
What are the key properties of (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile?
(Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile has a molecular weight of 236.32 g/mol, XLogP of 1.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(2-oxohexyl)amino]-3-(prop-2-enylamino)prop-2-enenitrile is sourced from PubChem (CID 163410689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).