5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide

C10H16N6O2 — CID 23626202

IUPAC5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide
SMILESNCCCNC(=O)c1ccc(C(=O)N=C(N)N)[nH]1
InChIInChI=1S/C10H16N6O2/c11-4-1-5-14-8(17)6-2-3-7(15-6)9(18)16-10(12)13/h2-3,15H,1,4-5,11H2,(H,14,17)(H4,12,13,16,18)
InChIKeyALJJTORRXHKEIW-UHFFFAOYSA-N
MW252.28 g/mol
LogP-1.49
Rot. Bonds5

About 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide

5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide (PubChem CID 23626202) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide
PubChem CID23626202
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide
SMILESNCCCNC(=O)c1ccc(C(=O)N=C(N)N)[nH]1
InChIInChI=1S/C10H16N6O2/c11-4-1-5-14-8(17)6-2-3-7(15-6)9(18)16-10(12)13/h2-3,15H,1,4-5,11H2,(H,14,17)(H4,12,13,16,18)
InChIKeyALJJTORRXHKEIW-UHFFFAOYSA-N
XLogP-1.49
TPSA152.38 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
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'}

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Related Compounds

methyl 5-[2-[[5-(diaminomethylidenecarbamoyl)-1H-pyrrole-2-carbonyl]amino]ethylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 10526426
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
4-N-(3-aminopropyl)-2,3-dihydroxybenzene-1,4-dicarboxamide
CID 123259789
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
N-(3-aminopropyl)-1,2-oxazole-5-carboxamide
CID 62268259
N-(3-aminopropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998692
N-(4-hydroxybutyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106843499
(2S)-2-amino-4-[[5-(diaminomethylcarbamoyl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
CID 102209970
1-N,2-N-bis(4-aminobutyl)benzene-1,2-dicarboxamide
CID 171064318
N-(6-bromohexyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107847468
N-(5-chloropentyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 107321517

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?
The IUPAC name of 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide (CID 23626202) is 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?
The canonical SMILES for 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide is NCCCNC(=O)c1ccc(C(=O)N=C(N)N)[nH]1.
What is the InChIKey of 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?
The InChIKey is ALJJTORRXHKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c11-4-1-5-14-8(17)6-2-3-7(15-6)9(18)16-10(12)13/h2-3,15H,1,4-5,11H2,(H,14,17)(H4,12,13,16,18).
What are the key properties of 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide?
5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide has a molecular weight of 252.28 g/mol, XLogP of -1.49, 5 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-aminopropyl)-2-N-(diaminomethylidene)-1H-pyrrole-2,5-dicarboxamide is sourced from PubChem (CID 23626202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).