N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide

C11H20N6O — CID 130435625

IUPACN-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CNCC1/N=C(\N)N/C(C)=N/C
InChIInChI=1S/C11H20N6O/c1-4-10(18)16-8-5-14-6-9(8)17-11(12)15-7(2)13-3/h4,8-9,14H,1,5-6H2,2-3H3,(H,16,18)(H3,12,13,15,17)
InChIKeyRHOLBALDHZHPSU-UHFFFAOYSA-N
MW252.32 g/mol
LogP-1.42
Rot. Bonds3

About N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide

N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 130435625) has the molecular formula C11H20N6O and a molecular weight of 252.32 g/mol. Its IUPAC name is N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide
PubChem CID130435625
Molecular FormulaC11H20N6O
Molecular Weight252.32 g/mol
Exact Mass252.17
IUPAC NameN-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CNCC1/N=C(\N)N/C(C)=N/C
InChIInChI=1S/C11H20N6O/c1-4-10(18)16-8-5-14-6-9(8)17-11(12)15-7(2)13-3/h4,8-9,14H,1,5-6H2,2-3H3,(H,16,18)(H3,12,13,15,17)
InChIKeyRHOLBALDHZHPSU-UHFFFAOYSA-N
XLogP-1.42
TPSA103.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4,5-dihydro-1H-imidazol-2-yl)ethyl]prop-2-enamide
CID 70625881
N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide
CID 166655338
2-(1-Aminoethyl)-3-methyl-6-pyrrolidin-1-ylpyrimidin-4-one
CID 84687778
2-Methyl-1-(1-propanoylpyrrolidin-3-yl)-3-prop-2-enylguanidine;hydroiodide
CID 109820344
2-Methyl-1-(1-propanoylpyrrolidin-3-yl)-3-prop-2-enylguanidine
CID 109820345
1-Ethyl-3-(1-propanoylpyrrolidin-3-yl)-2-prop-2-enylguanidine;hydroiodide
CID 109821056
1-Ethyl-3-(1-propanoylpyrrolidin-3-yl)-2-prop-2-enylguanidine
CID 109821057
2-(1-aminoethyl)-4-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136326817
4-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956395
2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136956425
2-methyl-4-(1-pyrrolidin-1-ylpropan-2-ylamino)-1H-pyrimidin-6-one
CID 136956451
4-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-1H-pyrimidin-6-one
CID 136957825

Frequently Asked Questions

What is the IUPAC name of N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide (CID 130435625) is N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CNCC1/N=C(\N)N/C(C)=N/C.
What is the InChIKey of N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is RHOLBALDHZHPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N6O/c1-4-10(18)16-8-5-14-6-9(8)17-11(12)15-7(2)13-3/h4,8-9,14H,1,5-6H2,2-3H3,(H,16,18)(H3,12,13,15,17).
What are the key properties of N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide?
N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 252.32 g/mol, XLogP of -1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[amino-[(C,N-dimethylcarbonimidoyl)amino]methylidene]amino]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 130435625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).