[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate

C12H23N5O2 — CID 175203144

IUPAC[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate
SMILES[H]/N=C(\N=C(N)N)N(CCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C12H23N5O2/c1-4-5-6-7-8-17(12(15)16-11(13)14)19-10(18)9(2)3/h2,4-8H2,1,3H3,(H5,13,14,15,16)
InChIKeyVMVMBCNVMLNDHP-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.11
Rot. Bonds6

About [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate

[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate (PubChem CID 175203144) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate
PubChem CID175203144
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate
SMILES[H]/N=C(\N=C(N)N)N(CCCCCC)OC(=O)C(=C)C
InChIInChI=1S/C12H23N5O2/c1-4-5-6-7-8-17(12(15)16-11(13)14)19-10(18)9(2)3/h2,4-8H2,1,3H3,(H5,13,14,15,16)
InChIKeyVMVMBCNVMLNDHP-UHFFFAOYSA-N
XLogP1.11
TPSA117.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium;[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] octadecanoate;hydride
CID 175102447
3-(diaminomethylidene)-1-methyl-1-octadecylguanidine
CID 3641541
3-(diaminomethylidene)-1-methyl-1-tridecylguanidine;hydrochloride
CID 86657167
1-(dihexylamino)propyl 2-methylprop-2-enoate
CID 140511687
2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate
CID 54093167
1-(dioctylamino)hexyl 2-methylprop-2-enoate
CID 88745417
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;tridecane
CID 87383190
[dodecyl-(N'-methylcarbamimidoyl)amino] acetate
CID 57015324
dodecane;bis(2-methylprop-2-enamide)
CID 87149534
2-(dipentylamino)ethyl 2-methylprop-2-enoate
CID 54255314
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
acetic acid;1,1-dioctylguanidine
CID 71338115

Frequently Asked Questions

What is the IUPAC name of [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate?
The IUPAC name of [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate (CID 175203144) is [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate.
What is the SMILES notation for [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate?
The canonical SMILES for [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate is [H]/N=C(\N=C(N)N)N(CCCCCC)OC(=O)C(=C)C.
What is the InChIKey of [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate?
The InChIKey is VMVMBCNVMLNDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-4-5-6-7-8-17(12(15)16-11(13)14)19-10(18)9(2)3/h2,4-8H2,1,3H3,(H5,13,14,15,16).
What are the key properties of [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate?
[[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate has a molecular weight of 269.35 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(diaminomethylidene)carbamimidoyl]-hexylamino] 2-methylprop-2-enoate is sourced from PubChem (CID 175203144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).