1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide

C21H23N5O2 — CID 136633486

IUPAC1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide
SMILES[H]/N=C(\N)c1ncn(C(C=C2C=CC=C2)OC(C=C2C=CC=C2)CO)c1NC=C
InChIInChI=1S/C21H23N5O2/c1-2-24-21-19(20(22)23)25-14-26(21)18(12-16-9-5-6-10-16)28-17(13-27)11-15-7-3-4-8-15/h2-12,14,17-18,24,27H,1,13H2,(H3,22,23)
InChIKeyBHJFMLQQEMVLME-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.70
Rot. Bonds9

About 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide

1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide (PubChem CID 136633486) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide.

Molecular Properties

Compound Name1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide
PubChem CID136633486
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide
SMILES[H]/N=C(\N)c1ncn(C(C=C2C=CC=C2)OC(C=C2C=CC=C2)CO)c1NC=C
InChIInChI=1S/C21H23N5O2/c1-2-24-21-19(20(22)23)25-14-26(21)18(12-16-9-5-6-10-16)28-17(13-27)11-15-7-3-4-8-15/h2-12,14,17-18,24,27H,1,13H2,(H3,22,23)
InChIKeyBHJFMLQQEMVLME-UHFFFAOYSA-N
XLogP2.70
TPSA109.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide?
The IUPAC name of 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide (CID 136633486) is 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide.
What is the SMILES notation for 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide?
The canonical SMILES for 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide is [H]/N=C(\N)c1ncn(C(C=C2C=CC=C2)OC(C=C2C=CC=C2)CO)c1NC=C.
What is the InChIKey of 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide?
The InChIKey is BHJFMLQQEMVLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-24-21-19(20(22)23)25-14-26(21)18(12-16-9-5-6-10-16)28-17(13-27)11-15-7-3-4-8-15/h2-12,14,17-18,24,27H,1,13H2,(H3,22,23).
What are the key properties of 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide?
1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide has a molecular weight of 377.45 g/mol, XLogP of 2.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopenta-2,4-dien-1-ylidene-1-(1-cyclopenta-2,4-dien-1-ylidene-3-hydroxypropan-2-yl)oxyethyl]-5-(ethenylamino)imidazole-4-carboximidamide is sourced from PubChem (CID 136633486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).