[1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium

C14H20N5O2+ — CID 163967599

IUPAC[1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium
SMILESC=[N+]=C(N)CCNC(=O)c1cc(NC(=O)/C=C/C)cn1C
InChIInChI=1S/C14H19N5O2/c1-4-5-13(20)18-10-8-11(19(3)9-10)14(21)17-7-6-12(15)16-2/h4-5,8-9,15H,2,6-7H2,1,3H3,(H2,17,18,20,21)/p+1/b5-4+
InChIKeyQDAQQFYYWFRZNQ-SNAWJCMRSA-O
MW290.35 g/mol
LogP-0.22
Rot. Bonds6

About [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium

[1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium (PubChem CID 163967599) has the molecular formula C14H20N5O2+ and a molecular weight of 290.35 g/mol. Its IUPAC name is [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium.

Molecular Properties

Compound Name[1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium
PubChem CID163967599
Molecular FormulaC14H20N5O2+
Molecular Weight290.35 g/mol
Exact Mass290.16
IUPAC Name[1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium
SMILESC=[N+]=C(N)CCNC(=O)c1cc(NC(=O)/C=C/C)cn1C
InChIInChI=1S/C14H19N5O2/c1-4-5-13(20)18-10-8-11(19(3)9-10)14(21)17-7-6-12(15)16-2/h4-5,8-9,15H,2,6-7H2,1,3H3,(H2,17,18,20,21)/p+1/b5-4+
InChIKeyQDAQQFYYWFRZNQ-SNAWJCMRSA-O
XLogP-0.22
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium?
The IUPAC name of [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium (CID 163967599) is [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium.
What is the SMILES notation for [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium?
The canonical SMILES for [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium is C=[N+]=C(N)CCNC(=O)c1cc(NC(=O)/C=C/C)cn1C.
What is the InChIKey of [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium?
The InChIKey is QDAQQFYYWFRZNQ-SNAWJCMRSA-O. The full InChI is InChI=1S/C14H19N5O2/c1-4-5-13(20)18-10-8-11(19(3)9-10)14(21)17-7-6-12(15)16-2/h4-5,8-9,15H,2,6-7H2,1,3H3,(H2,17,18,20,21)/p+1/b5-4+.
What are the key properties of [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium?
[1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium has a molecular weight of 290.35 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[[4-[[(E)-but-2-enoyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]-methylideneazanium is sourced from PubChem (CID 163967599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).