N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide

C13H23N5 — CID 144527446

IUPACN'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide
SMILESCC1=CCCC(NC(N)/N=C(\N)N2CCCC2)=C1
InChIInChI=1S/C13H23N5/c1-10-5-4-6-11(9-10)16-12(14)17-13(15)18-7-2-3-8-18/h5,9,12,16H,2-4,6-8,14H2,1H3,(H2,15,17)
InChIKeyLZKNFIQBKBMMBM-UHFFFAOYSA-N
MW249.36 g/mol
LogP0.85
Rot. Bonds3

About N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide

N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide (PubChem CID 144527446) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide
PubChem CID144527446
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC NameN'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide
SMILESCC1=CCCC(NC(N)/N=C(\N)N2CCCC2)=C1
InChIInChI=1S/C13H23N5/c1-10-5-4-6-11(9-10)16-12(14)17-13(15)18-7-2-3-8-18/h5,9,12,16H,2-4,6-8,14H2,1H3,(H2,15,17)
InChIKeyLZKNFIQBKBMMBM-UHFFFAOYSA-N
XLogP0.85
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1Z)-1-(1-methylpyrrolidin-3-yl)buta-1,3-dienyl]-2-propan-2-ylguanidine
CID 88232318
4-N,4-diethyl-6-propyl-1H-pyrimidine-2,4-diamine
CID 152619293
N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide
CID 163762524
(6Z)-6-[dimethylamino(pyrrolidin-3-yl)methylidene]-1H-pyrimidin-2-amine
CID 167082979
N'-methyl-N-[(2E,4E,6Z)-3-methyl-5-pyrrolidin-1-ylnona-2,4,6-trien-2-yl]methanimidamide
CID 173903015
N-(2-cyclopenta-1,4-dien-1-ylethyl)-N,2-dimethyl-6-methylimino-2,5-dihydro-1H-1,3,5-triazin-4-amine
CID 157267834
6-N,4-dimethyl-6-N-(4-methylcyclopenta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157916908
6-N,6-N,4-trimethyl-2-N-(4-methylcyclopenta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 157916909
6-N,4-dimethyl-6-N-(5-methylcyclopenta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 158321382
6-N,6-N,4-trimethyl-2-N-(5-methylcyclopenta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 158321383
1-(Diaminomethylidene)-2-methyl-3-[2-(4-methylcyclopenta-1,4-dien-1-yl)ethyl]guanidine
CID 164965540

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide (CID 144527446) is N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide is CC1=CCCC(NC(N)/N=C(\N)N2CCCC2)=C1.
What is the InChIKey of N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is LZKNFIQBKBMMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5/c1-10-5-4-6-11(9-10)16-12(14)17-13(15)18-7-2-3-8-18/h5,9,12,16H,2-4,6-8,14H2,1H3,(H2,15,17).
What are the key properties of N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide?
N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 249.36 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(3-methylcyclohexa-1,3-dien-1-yl)amino]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 144527446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).