N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide

C16H30N8O2 — CID 14487183

IUPACN-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)CN=C(N)N)cc1C(=O)NCCCNCCCCN
InChIInChI=1S/C16H30N8O2/c1-24-11-12(23-14(25)10-22-16(18)19)9-13(24)15(26)21-8-4-7-20-6-3-2-5-17/h9,11,20H,2-8,10,17H2,1H3,(H,21,26)(H,23,25)(H4,18,19,22)
InChIKeyINUZIXODBDLOPW-UHFFFAOYSA-N
MW366.47 g/mol
LogP-1.31
Rot. Bonds12

About N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide

N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 14487183) has the molecular formula C16H30N8O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID14487183
Molecular FormulaC16H30N8O2
Molecular Weight366.47 g/mol
Exact Mass366.25
IUPAC NameN-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(NC(=O)CN=C(N)N)cc1C(=O)NCCCNCCCCN
InChIInChI=1S/C16H30N8O2/c1-24-11-12(23-14(25)10-22-16(18)19)9-13(24)15(26)21-8-4-7-20-6-3-2-5-17/h9,11,20H,2-8,10,17H2,1H3,(H,21,26)(H,23,25)(H4,18,19,22)
InChIKeyINUZIXODBDLOPW-UHFFFAOYSA-N
XLogP-1.31
TPSA165.58 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 5-1.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide (CID 14487183) is N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide is Cn1cc(NC(=O)CN=C(N)N)cc1C(=O)NCCCNCCCCN.
What is the InChIKey of N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is INUZIXODBDLOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O2/c1-24-11-12(23-14(25)10-22-16(18)19)9-13(24)15(26)21-8-4-7-20-6-3-2-5-17/h9,11,20H,2-8,10,17H2,1H3,(H,21,26)(H,23,25)(H4,18,19,22).
What are the key properties of N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 366.47 g/mol, XLogP of -1.31, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutylamino)propyl]-4-[[2-(diaminomethylideneamino)acetyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 14487183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).