N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide

C9H18N4O — CID 79155860

IUPACN-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide
SMILES[H]/N=C(\N)CCCNC(=O)N1CCCC1
InChIInChI=1S/C9H18N4O/c10-8(11)4-3-5-12-9(14)13-6-1-2-7-13/h1-7H2,(H3,10,11)(H,12,14)
InChIKeySCKKSKVGEYVRAL-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.51
Rot. Bonds4

About N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide

N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide (PubChem CID 79155860) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide
PubChem CID79155860
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC NameN-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide
SMILES[H]/N=C(\N)CCCNC(=O)N1CCCC1
InChIInChI=1S/C9H18N4O/c10-8(11)4-3-5-12-9(14)13-6-1-2-7-13/h1-7H2,(H3,10,11)(H,12,14)
InChIKeySCKKSKVGEYVRAL-UHFFFAOYSA-N
XLogP0.51
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide (CID 79155860) is N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide is [H]/N=C(\N)CCCNC(=O)N1CCCC1.
What is the InChIKey of N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide?
The InChIKey is SCKKSKVGEYVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c10-8(11)4-3-5-12-9(14)13-6-1-2-7-13/h1-7H2,(H3,10,11)(H,12,14).
What are the key properties of N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide?
N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide has a molecular weight of 198.27 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-iminobutyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 79155860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).