5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)

C22H57N13O3 — CID 176683140

IUPAC5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)
SMILESCC.CCCN=C(N)N.CCCN=C(N)N.CCN.CCNC(=O)C(CCCN=C(N)N)NC=O.NC=O
InChIInChI=1S/C9H19N5O2.2C4H11N3.C2H7N.C2H6.CH3NO/c1-2-12-8(16)7(14-6-15)4-3-5-13-9(10)11;2*1-2-3-7-4(5)6;1-2-3;1-2;2-1-3/h6-7H,2-5H2,1H3,(H,12,16)(H,14,15)(H4,10,11,13);2*2-3H2,1H3,(H4,5,6,7);2-3H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyHEZOCEISNWVROF-UHFFFAOYSA-N
MW551.79 g/mol
LogP-2.28
Rot. Bonds12

About 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)

5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine) (PubChem CID 176683140) has the molecular formula C22H57N13O3 and a molecular weight of 551.79 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine).

Molecular Properties

Compound Name5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)
PubChem CID176683140
Molecular FormulaC22H57N13O3
Molecular Weight551.79 g/mol
Exact Mass551.47
IUPAC Name5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)
SMILESCC.CCCN=C(N)N.CCCN=C(N)N.CCN.CCNC(=O)C(CCCN=C(N)N)NC=O.NC=O
InChIInChI=1S/C9H19N5O2.2C4H11N3.C2H7N.C2H6.CH3NO/c1-2-12-8(16)7(14-6-15)4-3-5-13-9(10)11;2*1-2-3-7-4(5)6;1-2-3;1-2;2-1-3/h6-7H,2-5H2,1H3,(H,12,16)(H,14,15)(H4,10,11,13);2*2-3H2,1H3,(H4,5,6,7);2-3H2,1H3;1-2H3;1H,(H2,2,3)
InChIKeyHEZOCEISNWVROF-UHFFFAOYSA-N
XLogP-2.28
TPSA320.51 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.79
LogP ≤ 5-2.28
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

ethyl (2S)-5-(diaminomethylideneamino)-2-formamidopentanoate;hydrochloride
CID 141184905
(2S)-5-(diaminomethylideneamino)-N-ethyl-2-(propanoylamino)pentanamide
CID 170521872
N-[(2S)-6-(diaminomethylideneamino)-1-(ethylamino)-1-oxohexan-2-yl]dodecanamide
CID 127263390
(2S,3S)-2-acetamido-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]-3-methylpentanamide
CID 10155227
(2S)-6-acetamido-2-[[(2S)-2-acetamidopentanoyl]amino]-N-[(2S)-5-(diaminomethylideneamino)-1-(ethylamino)-1-oxopentan-2-yl]hexanamide
CID 10217937
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-propylguanidine
CID 87334568
5-(diaminomethylideneamino)-2-(ethylamino)-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 177369506
N-[(2S)-1-[10-[[(2S)-2-(decanoylamino)-5-(diaminomethylideneamino)pentanoyl]amino]decylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
CID 102585613
N-[(2S)-5-(diaminomethylideneamino)-1-(dodecylamino)-1-oxopentan-2-yl]icosanamide
CID 135363876
N-[(2S)-5-(diaminomethylideneamino)-1-(octylamino)-1-oxopentan-2-yl]hexadecanamide
CID 135364119
(2S)-5-(diaminomethylideneamino)-2-(oxaldehydoylamino)pentanoic acid
CID 173147392
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)?
The IUPAC name of 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine) (CID 176683140) is 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine).
What is the SMILES notation for 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)?
The canonical SMILES for 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine) is CC.CCCN=C(N)N.CCCN=C(N)N.CCN.CCNC(=O)C(CCCN=C(N)N)NC=O.NC=O.
What is the InChIKey of 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)?
The InChIKey is HEZOCEISNWVROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2.2C4H11N3.C2H7N.C2H6.CH3NO/c1-2-12-8(16)7(14-6-15)4-3-5-13-9(10)11;2*1-2-3-7-4(5)6;1-2-3;1-2;2-1-3/h6-7H,2-5H2,1H3,(H,12,16)(H,14,15)(H4,10,11,13);2*2-3H2,1H3,(H4,5,6,7);2-3H2,1H3;1-2H3;1H,(H2,2,3).
What are the key properties of 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine)?
5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine) has a molecular weight of 551.79 g/mol, XLogP of -2.28, 12 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-N-ethyl-2-formamidopentanamide;ethanamine;ethane;formamide;bis(2-propylguanidine) is sourced from PubChem (CID 176683140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).