4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide

C9H16N6O — CID 85397824

IUPAC4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)NCCN=C(N)N
InChIInChI=1S/C9H16N6O/c1-15-5-6(10)4-7(15)8(16)13-2-3-14-9(11)12/h4-5H,2-3,10H2,1H3,(H,13,16)(H4,11,12,14)
InChIKeyJNRIMUBCWDXQOR-UHFFFAOYSA-N
MW224.27 g/mol
LogP-1.39
Rot. Bonds4

About 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide

4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide (PubChem CID 85397824) has the molecular formula C9H16N6O and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
PubChem CID85397824
Molecular FormulaC9H16N6O
Molecular Weight224.27 g/mol
Exact Mass224.14
IUPAC Name4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)NCCN=C(N)N
InChIInChI=1S/C9H16N6O/c1-15-5-6(10)4-7(15)8(16)13-2-3-14-9(11)12/h4-5H,2-3,10H2,1H3,(H,13,16)(H4,11,12,14)
InChIKeyJNRIMUBCWDXQOR-UHFFFAOYSA-N
XLogP-1.39
TPSA124.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
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-amino-N-[5-[2-[[amino-(hydroxyamino)methylidene]amino]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 142656969
4-amino-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 43641937
4-amino-1-methyl-N-octylpyrrole-2-carboxamide
CID 115565894
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 43665875
4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide
CID 70121205
4-amino-1-methyl-N-(2-methylprop-2-enyl)pyrrole-2-carboxamide
CID 114614945
N-[2-(diaminomethylideneamino)ethyl]-4-[(2,4-difluorobenzoyl)amino]-1-methylpyrrole-2-carboxamide
CID 59682177
4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 6918408
4-[[4-[[4-[[4-(2-chloroprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 10190397
4-amino-N-[5-[[5-[2-(carbamoylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 142066067
4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride
CID 70121204
4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 45259804

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide (CID 85397824) is 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide is Cn1cc(N)cc1C(=O)NCCN=C(N)N.
What is the InChIKey of 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is JNRIMUBCWDXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O/c1-15-5-6(10)4-7(15)8(16)13-2-3-14-9(11)12/h4-5H,2-3,10H2,1H3,(H,13,16)(H4,11,12,14).
What are the key properties of 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide?
4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 224.27 g/mol, XLogP of -1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 85397824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).