(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide

C18H18N4O2 — CID 21177980

IUPAC(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESC=C1C(C(=O)NCc2ccncc2)[C@@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C18H18N4O2/c1-12-15(17(23)21-10-13-2-6-19-7-3-13)16(12)18(24)22-11-14-4-8-20-9-5-14/h2-9,15-16H,1,10-11H2,(H,21,23)(H,22,24)/t15-,16?/m1/s1
InChIKeyAUSIFIHQDUGVGJ-AAFJCEBUSA-N
MW322.37 g/mol
LogP1.21
Rot. Bonds6

About (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide

(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide (PubChem CID 21177980) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
PubChem CID21177980
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide
SMILESC=C1C(C(=O)NCc2ccncc2)[C@@H]1C(=O)NCc1ccncc1
InChIInChI=1S/C18H18N4O2/c1-12-15(17(23)21-10-13-2-6-19-7-3-13)16(12)18(24)22-11-14-4-8-20-9-5-14/h2-9,15-16H,1,10-11H2,(H,21,23)(H,22,24)/t15-,16?/m1/s1
InChIKeyAUSIFIHQDUGVGJ-AAFJCEBUSA-N
XLogP1.21
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
2-amino-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
CID 82237334
cis-(1S,2R)-2-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 676939
2-iodo-N-(pyridin-4-ylmethyl)acetamide
CID 138478172
1-N-[(4-fluorophenyl)methyl]-4-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148415
5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 78982237
ethane;pyridin-4-ylmethylurea
CID 144877282
2-oxo-N-(pyridin-4-ylmethyl)acetamide
CID 88952293
2-amino-N-(pyridin-4-ylmethyl)cyclopentane-1-carboxamide
CID 64824475
N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 43094683
(2R)-N-(pyridin-4-ylmethyl)-1,4-dioxane-2-carboxamide
CID 94180635
(1R,2R,3R,4S)-3-(pyridin-4-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1294276

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The IUPAC name of (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide (CID 21177980) is (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide.
What is the SMILES notation for (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The canonical SMILES for (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide is C=C1C(C(=O)NCc2ccncc2)[C@@H]1C(=O)NCc1ccncc1.
What is the InChIKey of (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
The InChIKey is AUSIFIHQDUGVGJ-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-12-15(17(23)21-10-13-2-6-19-7-3-13)16(12)18(24)22-11-14-4-8-20-9-5-14/h2-9,15-16H,1,10-11H2,(H,21,23)(H,22,24)/t15-,16?/m1/s1.
What are the key properties of (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide?
(2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide has a molecular weight of 322.37 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methylidene-1-N,2-N-bis(pyridin-4-ylmethyl)cyclopropane-1,2-dicarboxamide is sourced from PubChem (CID 21177980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).