methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide

C21H38N6 — CID 144860197

IUPACmethanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C\CCCNCCCCCCCNC)cc1.[H]/N=C/N
InChIInChI=1S/C20H34N4.CH4N2/c1-23-15-7-3-2-4-8-16-24-17-9-5-6-10-18-11-13-19(14-12-18)20(21)22;2-1-3/h6,10-14,23-24H,2-5,7-9,15-17H2,1H3,(H3,21,22);1H,(H3,2,3)/b10-6-;
InChIKeyLINGKVXTYHFMPI-OTUCAILMSA-N
MW374.58 g/mol
LogP3.08
Rot. Bonds14

About methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide

methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide (PubChem CID 144860197) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide.

Molecular Properties

Compound Namemethanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide
PubChem CID144860197
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC Namemethanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/C=C\CCCNCCCCCCCNC)cc1.[H]/N=C/N
InChIInChI=1S/C20H34N4.CH4N2/c1-23-15-7-3-2-4-8-16-24-17-9-5-6-10-18-11-13-19(14-12-18)20(21)22;2-1-3/h6,10-14,23-24H,2-5,7-9,15-17H2,1H3,(H3,21,22);1H,(H3,2,3)/b10-6-;
InChIKeyLINGKVXTYHFMPI-OTUCAILMSA-N
XLogP3.08
TPSA123.80 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloroprop-1-enyl)benzenecarboximidamide
CID 169477282
4-[2-[[(Z)-2-amino-4-(methylamino)but-1-enyl]amino]ethyl]benzenecarboximidamide
CID 143101112
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
6-[3-(4-carbamimidoylphenoxy)propylamino]hexanoic acid;hydrochloride
CID 67131778
4-[(E)-2-(4-carbamimidoylphenyl)ethenyl]benzenecarboximidamide;bis(2-hydroxyethanesulfonic acid)
CID 6433163
4-[(Z)-4-(methylamino)but-1-enyl]phenol
CID 117268085
3-(4-carbamimidoylphenyl)prop-2-enoic acid
CID 54071755
4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide
CID 122548111
N-[6-[(4-carbamimidoylbenzoyl)amino]hexyl]-4-ethanimidoylbenzamide
CID 142215652
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747

Frequently Asked Questions

What is the IUPAC name of methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide?
The IUPAC name of methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide (CID 144860197) is methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide.
What is the SMILES notation for methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide?
The canonical SMILES for methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/C=C\CCCNCCCCCCCNC)cc1.[H]/N=C/N.
What is the InChIKey of methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide?
The InChIKey is LINGKVXTYHFMPI-OTUCAILMSA-N. The full InChI is InChI=1S/C20H34N4.CH4N2/c1-23-15-7-3-2-4-8-16-24-17-9-5-6-10-18-11-13-19(14-12-18)20(21)22;2-1-3/h6,10-14,23-24H,2-5,7-9,15-17H2,1H3,(H3,21,22);1H,(H3,2,3)/b10-6-;.
What are the key properties of methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide?
methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide has a molecular weight of 374.58 g/mol, XLogP of 3.08, 14 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidamide;4-[(Z)-5-[7-(methylamino)heptylamino]pent-1-enyl]benzenecarboximidamide is sourced from PubChem (CID 144860197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).