5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide

C17H31N7O3 — CID 155201884

IUPAC5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide
SMILESCC(C)OCCCCNC(=O)c1ncc(C(=O)NCCCCN=C(N)N)[nH]1
InChIInChI=1S/C17H31N7O3/c1-12(2)27-10-6-5-8-21-16(26)14-23-11-13(24-14)15(25)20-7-3-4-9-22-17(18)19/h11-12H,3-10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)(H4,18,19,22)
InChIKeyATXQYXXBNYBZCY-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.13
Rot. Bonds13

About 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide

5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide (PubChem CID 155201884) has the molecular formula C17H31N7O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide
PubChem CID155201884
Molecular FormulaC17H31N7O3
Molecular Weight381.48 g/mol
Exact Mass381.25
IUPAC Name5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide
SMILESCC(C)OCCCCNC(=O)c1ncc(C(=O)NCCCCN=C(N)N)[nH]1
InChIInChI=1S/C17H31N7O3/c1-12(2)27-10-6-5-8-21-16(26)14-23-11-13(24-14)15(25)20-7-3-4-9-22-17(18)19/h11-12H,3-10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)(H4,18,19,22)
InChIKeyATXQYXXBNYBZCY-UHFFFAOYSA-N
XLogP0.13
TPSA160.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

5-N-[4-(diaminomethylideneamino)butyl]-1H-imidazole-2,5-dicarboxamide
CID 155201792
5-amino-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
CID 106006135
6-oxo-N-(3-propan-2-yloxypropyl)-1H-pyridine-2-carboxamide
CID 107261519
5-amino-N-(4-propan-2-yloxybutyl)-1H-indazole-3-carboxamide
CID 106006184
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
2-amino-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 114137448
2-amino-N-(4-propan-2-yloxybutyl)pyridine-4-carboxamide
CID 106015103
5,6-dichloro-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 113382032
1-butyl-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029189
2-amino-5-nitro-N-(4-propan-2-yloxybutyl)pyridine-3-carboxamide
CID 104600910
2,5-dichloro-N-(3-propan-2-yloxypropyl)pyridine-4-carboxamide
CID 114918195
3-bromo-N-(4-propan-2-yloxybutyl)pyridine-2-carboxamide
CID 114078850

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide (CID 155201884) is 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide is CC(C)OCCCCNC(=O)c1ncc(C(=O)NCCCCN=C(N)N)[nH]1.
What is the InChIKey of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide?
The InChIKey is ATXQYXXBNYBZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O3/c1-12(2)27-10-6-5-8-21-16(26)14-23-11-13(24-14)15(25)20-7-3-4-9-22-17(18)19/h11-12H,3-10H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)(H4,18,19,22).
What are the key properties of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide?
5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide has a molecular weight of 381.48 g/mol, XLogP of 0.13, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(diaminomethylideneamino)butyl]-2-N-(4-propan-2-yloxybutyl)-1H-imidazole-2,5-dicarboxamide is sourced from PubChem (CID 155201884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).