(E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide

C12H25N5 — CID 89350974

IUPAC(E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide
SMILESCC[C@H](C)/N=C(N)/C=C(\N)N1CC[C@@H](NC)C1
InChIInChI=1S/C12H25N5/c1-4-9(2)16-11(13)7-12(14)17-6-5-10(8-17)15-3/h7,9-10,15H,4-6,8,14H2,1-3H3,(H2,13,16)/b12-7+/t9-,10+/m0/s1
InChIKeyUUOSADNVTNSJJW-RUJTVUFUSA-N
MW239.37 g/mol
LogP0.24
Rot. Bonds5

About (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide

(E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide (PubChem CID 89350974) has the molecular formula C12H25N5 and a molecular weight of 239.37 g/mol. Its IUPAC name is (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide.

Molecular Properties

Compound Name(E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide
PubChem CID89350974
Molecular FormulaC12H25N5
Molecular Weight239.37 g/mol
Exact Mass239.21
IUPAC Name(E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide
SMILESCC[C@H](C)/N=C(N)/C=C(\N)N1CC[C@@H](NC)C1
InChIInChI=1S/C12H25N5/c1-4-9(2)16-11(13)7-12(14)17-6-5-10(8-17)15-3/h7,9-10,15H,4-6,8,14H2,1-3H3,(H2,13,16)/b12-7+/t9-,10+/m0/s1
InChIKeyUUOSADNVTNSJJW-RUJTVUFUSA-N
XLogP0.24
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.37
LogP ≤ 50.24
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 (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide?
The IUPAC name of (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide (CID 89350974) is (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide.
What is the SMILES notation for (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide?
The canonical SMILES for (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide is CC[C@H](C)/N=C(N)/C=C(\N)N1CC[C@@H](NC)C1.
What is the InChIKey of (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide?
The InChIKey is UUOSADNVTNSJJW-RUJTVUFUSA-N. The full InChI is InChI=1S/C12H25N5/c1-4-9(2)16-11(13)7-12(14)17-6-5-10(8-17)15-3/h7,9-10,15H,4-6,8,14H2,1-3H3,(H2,13,16)/b12-7+/t9-,10+/m0/s1.
What are the key properties of (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide?
(E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide has a molecular weight of 239.37 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N'-[(2S)-butan-2-yl]-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]prop-2-enimidamide is sourced from PubChem (CID 89350974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).