(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine

C13H23N5 — CID 173483700

IUPAC(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine
SMILESC=C(N=C(/C=C\N)N1CC[C@H](N)C1)NCC1CC1
InChIInChI=1S/C13H23N5/c1-10(16-8-11-2-3-11)17-13(4-6-14)18-7-5-12(15)9-18/h4,6,11-12,16H,1-3,5,7-9,14-15H2/b6-4-,17-13?/t12-/m0/s1
InChIKeyAZCQBJLYLKMLIP-YLYNESOQSA-N
MW249.36 g/mol
LogP0.36
Rot. Bonds5

About (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine

(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine (PubChem CID 173483700) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine
PubChem CID173483700
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine
SMILESC=C(N=C(/C=C\N)N1CC[C@H](N)C1)NCC1CC1
InChIInChI=1S/C13H23N5/c1-10(16-8-11-2-3-11)17-13(4-6-14)18-7-5-12(15)9-18/h4,6,11-12,16H,1-3,5,7-9,14-15H2/b6-4-,17-13?/t12-/m0/s1
InChIKeyAZCQBJLYLKMLIP-YLYNESOQSA-N
XLogP0.36
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine (CID 173483700) is (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine is C=C(N=C(/C=C\N)N1CC[C@H](N)C1)NCC1CC1.
What is the InChIKey of (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine?
The InChIKey is AZCQBJLYLKMLIP-YLYNESOQSA-N. The full InChI is InChI=1S/C13H23N5/c1-10(16-8-11-2-3-11)17-13(4-6-14)18-7-5-12(15)9-18/h4,6,11-12,16H,1-3,5,7-9,14-15H2/b6-4-,17-13?/t12-/m0/s1.
What are the key properties of (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine?
(3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine has a molecular weight of 249.36 g/mol, XLogP of 0.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[C-[(Z)-2-aminoethenyl]-N-[1-(cyclopropylmethylamino)ethenyl]carbonimidoyl]pyrrolidin-3-amine is sourced from PubChem (CID 173483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).