N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide

C9H16N4O — CID 59878542

IUPACN-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide
SMILESC/N=C(\NC=O)N1CC=C(CCN)C1
InChIInChI=1S/C9H16N4O/c1-11-9(12-7-14)13-5-3-8(6-13)2-4-10/h3,7H,2,4-6,10H2,1H3,(H,11,12,14)
InChIKeyCTJWUMIYEPCLAG-UHFFFAOYSA-N
MW196.25 g/mol
LogP-0.69
Rot. Bonds3

About N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide

N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide (PubChem CID 59878542) has the molecular formula C9H16N4O and a molecular weight of 196.25 g/mol. Its IUPAC name is N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide.

Molecular Properties

Compound NameN-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide
PubChem CID59878542
Molecular FormulaC9H16N4O
Molecular Weight196.25 g/mol
Exact Mass196.13
IUPAC NameN-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide
SMILESC/N=C(\NC=O)N1CC=C(CCN)C1
InChIInChI=1S/C9H16N4O/c1-11-9(12-7-14)13-5-3-8(6-13)2-4-10/h3,7H,2,4-6,10H2,1H3,(H,11,12,14)
InChIKeyCTJWUMIYEPCLAG-UHFFFAOYSA-N
XLogP-0.69
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[C-[3-(2-aminopropyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide
CID 59878511
N-[N-methyl-C-[3-[2-(methylamino)propyl]-2,5-dihydropyrrol-1-yl]carbonimidoyl]formamide
CID 59878558
tert-butyl N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-formylcarbonimidoyl]carbamate
CID 145831987

Frequently Asked Questions

What is the IUPAC name of N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide?
The IUPAC name of N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide (CID 59878542) is N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide.
What is the SMILES notation for N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide?
The canonical SMILES for N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide is C/N=C(\NC=O)N1CC=C(CCN)C1.
What is the InChIKey of N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide?
The InChIKey is CTJWUMIYEPCLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O/c1-11-9(12-7-14)13-5-3-8(6-13)2-4-10/h3,7H,2,4-6,10H2,1H3,(H,11,12,14).
What are the key properties of N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide?
N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide has a molecular weight of 196.25 g/mol, XLogP of -0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-[3-(2-aminoethyl)-2,5-dihydropyrrol-1-yl]-N-methylcarbonimidoyl]formamide is sourced from PubChem (CID 59878542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).