N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide

C19H35N5 — CID 176524411

IUPACN-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide
SMILES[H]/N=C(\NC=NCN(CCC=C)CCCC)N(C/C=C/C)CCC=C
InChIInChI=1S/C19H35N5/c1-5-9-13-23(14-10-6-2)18-21-17-22-19(20)24(15-11-7-3)16-12-8-4/h5,7-8,12,17H,1,3,6,9-11,13-16,18H2,2,4H3,(H2,20,21,22)/b12-8+
InChIKeyHKGPAYXKGOEIIF-XYOKQWHBSA-N
MW333.52 g/mol
LogP3.63
Rot. Bonds14

About N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide

N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide (PubChem CID 176524411) has the molecular formula C19H35N5 and a molecular weight of 333.52 g/mol. Its IUPAC name is N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide.

Molecular Properties

Compound NameN-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide
PubChem CID176524411
Molecular FormulaC19H35N5
Molecular Weight333.52 g/mol
Exact Mass333.29
IUPAC NameN-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide
SMILES[H]/N=C(\NC=NCN(CCC=C)CCCC)N(C/C=C/C)CCC=C
InChIInChI=1S/C19H35N5/c1-5-9-13-23(14-10-6-2)18-21-17-22-19(20)24(15-11-7-3)16-12-8-4/h5,7-8,12,17H,1,3,6,9-11,13-16,18H2,2,4H3,(H2,20,21,22)/b12-8+
InChIKeyHKGPAYXKGOEIIF-XYOKQWHBSA-N
XLogP3.63
TPSA54.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Azane;2,3,4-trideuterio-1,2,4-tris(prop-2-enyl)-1,3,5-triazine
CID 175883554
2-N,2-N,4-N,6-N,6-N,4-hexakis(prop-2-enyl)-1H-1,3,5-triazine-2,4,6-triamine
CID 176108884
N-(N'-butylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide;hydrochloride
CID 176518278
N-(N'-butylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176522968
N-(N'-propylcarbamimidoyl)-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176522969
1-[3-[4-[3-(Diaminomethylideneamino)propyl-methylamino]butyl-pent-2-enylamino]propyl]guanidine
CID 176526422
3-[[amino-[(E)-[amino-[[(E)-[amino-[[N'-[3-[[(E)-4-[dimethyl-[(trimethylazaniumyl)methyl]azaniumyl]but-2-enyl]-dimethylazaniumyl]propyl]carbamimidoyl]amino]methylidene]amino]methylamino]methylidene]amino]methylidene]amino]propyl-dimethyl-[(E)-pent-2-enyl]azanium
CID 176527535
1-[3-[4-[3-(diaminomethylideneamino)propyl-methylamino]butyl-[(Z)-pent-2-enyl]amino]propyl]guanidine
CID 176533223
N-[N'-[(Z)-hex-3-enyl]carbamimidoyl]-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 176535305
1-[3-[4-[3-(Diaminomethylideneamino)propyl-pent-2-enylamino]butyl-pent-2-enylamino]propyl]guanidine
CID 176535576
3-[3-(Diethylamino)propyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109495997
2-[2-[Butyl(methyl)amino]ethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109496852

Frequently Asked Questions

What is the IUPAC name of N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide?
The IUPAC name of N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide (CID 176524411) is N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide.
What is the SMILES notation for N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide?
The canonical SMILES for N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide is [H]/N=C(\NC=NCN(CCC=C)CCCC)N(C/C=C/C)CCC=C.
What is the InChIKey of N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide?
The InChIKey is HKGPAYXKGOEIIF-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H35N5/c1-5-9-13-23(14-10-6-2)18-21-17-22-19(20)24(15-11-7-3)16-12-8-4/h5,7-8,12,17H,1,3,6,9-11,13-16,18H2,2,4H3,(H2,20,21,22)/b12-8+.
What are the key properties of N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide?
N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide has a molecular weight of 333.52 g/mol, XLogP of 3.63, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[(E)-but-2-enyl]-N-but-3-enylcarbamimidoyl]-N'-[[but-3-enyl(butyl)amino]methyl]methanimidamide is sourced from PubChem (CID 176524411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).